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N-(3-hydroxypropyl)-4-methylbenzenesulfonamide

PubChem CID
2180655
Structure
N-(3-hydroxypropyl)-4-methylbenzenesulfonamide_small.png
N-(3-hydroxypropyl)-4-methylbenzenesulfonamide_3D_Structure.png
Molecular Formula
Synonyms
  • 13379-98-1
  • N-(3-hydroxypropyl)-4-methylbenzenesulfonamide
  • N-(3-Hydroxy-propyl)-4-methyl-benzenesulfonamide
  • Benzenesulfonamide, N-(3-hydroxypropyl)-4-methyl-
  • MFCD00458992
Molecular Weight
229.30 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-07-15
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
N-(3-hydroxypropyl)-4-methylbenzenesulfonamide.png

1.2 3D Conformer

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
Tos-bAla-ol
Sequence
X
HELM
PEPTIDE1{[Cc1ccc(cc1)S(=O)(=O)NCCCO]}$$$$
IUPAC
N-tosyl-beta-alaninol

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

N-(3-hydroxypropyl)-4-methylbenzenesulfonamide
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

3.1.2 InChI

InChI=1S/C10H15NO3S/c1-9-3-5-10(6-4-9)15(13,14)11-7-2-8-12/h3-6,11-12H,2,7-8H2,1H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

3.1.3 InChIKey

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

3.1.4 SMILES

CC1=CC=C(C=C1)S(=O)(=O)NCCCO
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

3.2 Molecular Formula

C10H15NO3S
Computed by PubChem 2.2 (PubChem release 2021.10.14)

3.3 Other Identifiers

3.3.1 Nikkaji Number

3.4 Synonyms

3.4.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
229.30 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
0.9
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
2
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
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
229.07726451 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
229.07726451 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
74.8Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
15
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
263
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)

6 Chemical Vendors

7 Literature

7.1 Consolidated References

7.2 Springer Nature References

7.3 Thieme References

8 Patents

8.1 Depositor-Supplied Patent Identifiers

8.2 WIPO PATENTSCOPE

8.3 Chemical Co-Occurrences in Patents

8.4 Chemical-Disease Co-Occurrences in Patents

9 Biological Test Results

9.1 BioAssay Results

10 Information Sources

CONTENTS