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Sulfamide, N,N-dimethyl-N'-phenyl-

PubChem CID
78441
Structure
Sulfamide, N,N-dimethyl-N'-phenyl-_small.png
Sulfamide, N,N-dimethyl-N'-phenyl-_3D_Structure.png
Molecular Formula
Synonyms
  • N,N-Dimethyl-N'-phenylsulfamide
  • 4710-17-2
  • (dimethylsulfamoylamino)benzene
  • Sulfamide, N,N-dimethyl-N'-phenyl-
  • N-(Dimethylsulfamoyl)aniline
Molecular Weight
200.26 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-03-27
  • Modify:
    2025-01-11
Description
N,N-dimethyl-N'-phenylsulfamide is a member of the class of sulfamides that is N-phenylsulfuric diamide substituted by two methyl groups at the amino nitrogen atom. It is a metabolite of the agrochemical dichlofluanid. It has a role as a marine xenobiotic metabolite.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Sulfamide, N,N-dimethyl-N'-phenyl-.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(dimethylsulfamoylamino)benzene
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C8H12N2O2S/c1-10(2)13(11,12)9-8-6-4-3-5-7-8/h3-7,9H,1-2H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

QCDQDISRALTLNQ-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CN(C)S(=O)(=O)NC1=CC=CC=C1
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C8H12N2O2S
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

2.3.2 European Community (EC) Number

2.3.3 UNII

2.3.4 ChEBI ID

2.3.5 DSSTox Substance ID

2.3.6 Nikkaji Number

2.3.7 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
200.26 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3
Property Value
0.9
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
200.06194880 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
200.06194880 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
57.8 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
13
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
237
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

3.2 Experimental Properties

3.2.1 Kovats Retention Index

Semi-standard non-polar
1626.1

3.3 Chemical Classes

3.3.1 Pesticides

Environmental transformation -> Pesticide transformation products (metabolite, successor)
S60 | SWISSPEST19 | Swiss Pesticides and Metabolites from Kiefer et al 2019 | DOI:10.5281/zenodo.3544759
Pesticides -> Fungicides -> Amide fungicides -> Phenylsulfamide fungicides -> Transformation products
S66 | EAWAGTPS | Parent-Transformation Product Pairs from Eawag | DOI:10.5281/zenodo.3754448
Pesticide -> transformation product
S120 | DUSTCT2024 | Substances from Second NORMAN Collaborative Dust Trial | DOI:10.5281/zenodo.13835254

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

1 of 4
View All
NIST Number
240227
Library
Main library
Total Peaks
70
m/z Top Peak
200
m/z 2nd Highest
45
m/z 3rd Highest
92
Thumbnail
Thumbnail
2 of 4
View All
NIST Number
403305
Library
Replicate library
Total Peaks
42
m/z Top Peak
200
m/z 2nd Highest
45
m/z 3rd Highest
92
Thumbnail
Thumbnail

4.1.2 LC-MS

1 of 35
View All
Authors
Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
Instrument
Bruker maXis Impact
Instrument Type
LC-ESI-QTOF
MS Level
MS2
Ionization Mode
POSITIVE
Ionization
ESI
Collision Energy
10 eV
Fragmentation Mode
CID
Column Name
Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
Retention Time
6.1 min
Precursor m/z
201.0692
Precursor Adduct
[M+H]+
Top 5 Peaks

201.0685 999

137.1063 827

202.071 87

138.1097 64

203.0659 39

Thumbnail
Thumbnail
License
CC BY-SA
2 of 35
View All
Authors
Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
Instrument
Bruker maXis Impact
Instrument Type
LC-ESI-QTOF
MS Level
MS2
Ionization Mode
POSITIVE
Ionization
ESI
Collision Energy
20 eV
Fragmentation Mode
CID
Column Name
Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
Retention Time
6.1 min
Precursor m/z
201.0692
Precursor Adduct
[M+H]+
Top 5 Peaks

137.1066 999

122.0827 474

121.088 151

136.0998 125

201.0684 119

Thumbnail
Thumbnail
License
CC BY-SA

6 Chemical Vendors

7 Agrochemical Information

7.1 Agrochemical Category

Pesticides -> Fungicides -> Amide fungicides -> Phenylsulfamide fungicides -> Transformation products
S66 | EAWAGTPS | Parent-Transformation Product Pairs from Eawag | DOI:10.5281/zenodo.3754448

7.2 Agrochemical Transformations

Dimethylaminosulfanilide is a known environmental transformation product of Dichlofluanid.
S60 | SWISSPEST19 | Swiss Pesticides and Metabolites from Kiefer et al 2019 | DOI:10.5281/zenodo.3544759
N,N-Dimethylaminosulfanilide is a known environmental transformation product of Dichlofluanid.
S66 | EAWAGTPS | Parent-Transformation Product Pairs from Eawag | DOI:10.5281/zenodo.3754448

8 Pharmacology and Biochemistry

8.1 Transformations

9 Use and Manufacturing

9.1 Uses

9.1.1 Use Classification

Pesticides -> Fungicides -> Amide fungicides -> Phenylsulfamide fungicides -> Transformation products
S66 | EAWAGTPS | Parent-Transformation Product Pairs from Eawag | DOI:10.5281/zenodo.3754448
Environmental transformation -> Pesticide transformation products (metabolite, successor)
S60 | SWISSPEST19 | Swiss Pesticides and Metabolites from Kiefer et al 2019 | DOI:10.5281/zenodo.3544759

10 Toxicity

10.1 Toxicological Information

10.1.1 Acute Effects

11 Literature

11.1 Consolidated References

11.2 Springer Nature References

11.3 Chemical Co-Occurrences in Literature

12 Patents

12.1 Depositor-Supplied Patent Identifiers

12.2 WIPO PATENTSCOPE

12.3 Chemical Co-Occurrences in Patents

12.4 Chemical-Disease Co-Occurrences in Patents

13 Biological Test Results

13.1 BioAssay Results

14 Classification

14.1 ChEBI Ontology

14.2 ChemIDplus

14.3 NORMAN Suspect List Exchange Classification

14.4 EPA DSSTox Classification

14.5 MolGenie Organic Chemistry Ontology

15 Information Sources

  1. CAS Common Chemistry
    LICENSE
    The data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc/4.0/
  2. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  3. EPA DSSTox
    Sulfamide, N,N-dimethyl-N'-phenyl-
    https://comptox.epa.gov/dashboard/DTXSID60197041
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  4. European Chemicals Agency (ECHA)
    LICENSE
    Use of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: "Source: European Chemicals Agency, http://echa.europa.eu/". Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page.
    https://echa.europa.eu/web/guest/legal-notice
  5. FDA Global Substance Registration System (GSRS)
    LICENSE
    Unless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.
    https://www.fda.gov/about-fda/about-website/website-policies#linking
  6. ChEBI
  7. Japan Chemical Substance Dictionary (Nikkaji)
  8. MassBank Europe
  9. MassBank of North America (MoNA)
    LICENSE
    The content of the MoNA database is licensed under CC BY 4.0.
    https://mona.fiehnlab.ucdavis.edu/documentation/license
  10. NIST Mass Spectrometry Data Center
    LICENSE
    Data covered by the Standard Reference Data Act of 1968 as amended.
    https://www.nist.gov/srd/public-law
    Sulfamide, N,N-dimethyl-N'-phenyl-
    http://www.nist.gov/srd/nist1a.cfm
  11. SpectraBase
  12. NORMAN Suspect List Exchange
    LICENSE
    Data: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0
    https://creativecommons.org/licenses/by/4.0/
    N,N-Dimethylaminosulfanilide
    NORMAN Suspect List Exchange Classification
    https://www.norman-network.com/nds/SLE/
  13. Springer Nature
  14. Wikidata
    N,N-dimethyl-N'-phenylsulfamide
    https://www.wikidata.org/wiki/Q27156850
  15. PubChem
  16. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  17. PATENTSCOPE (WIPO)
CONTENTS