N-(3-Chloro-2-oxo-1-(phenylmethyl)propyl)-4-methylbenzenesulfonamide
PubChem CID
9824
Structure
Molecular Formula
Synonyms
- 329-30-6
- N-(3-Chloro-2-oxo-1-(phenylmethyl)propyl)-4-methylbenzenesulfonamide
- n-(4-chloro-3-oxo-1-phenylbutan-2-yl)-4-methylbenzenesulfonamide
- L-1-Tosylamide-2-phenylethylchloromethyl Ketone
- 1-chloro-3-tosylamido-4-phenyl-2-butanone
Molecular Weight
351.8 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-03-26
- Modify:2025-01-25
Chemical Structure Depiction
SVG Image
IUPAC Condensed
Tos-DL-Phe-CH2Cl
Sequence
F
N-(4-chloro-3-oxo-1-phenylbutan-2-yl)-4-methylbenzenesulfonamide
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C17H18ClNO3S/c1-13-7-9-15(10-8-13)23(21,22)19-16(17(20)12-18)11-14-5-3-2-4-6-14/h2-10,16,19H,11-12H2,1H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
MQUQNUAYKLCRME-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CC1=CC=C(C=C1)S(=O)(=O)NC(CC2=CC=CC=C2)C(=O)CCl
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C17H18ClNO3S
Computed by PubChem 2.2 (PubChem release 2021.10.14)
329-30-6
130021-38-4
- 329-30-6
- N-(3-Chloro-2-oxo-1-(phenylmethyl)propyl)-4-methylbenzenesulfonamide
- n-(4-chloro-3-oxo-1-phenylbutan-2-yl)-4-methylbenzenesulfonamide
- L-1-Tosylamide-2-phenylethylchloromethyl Ketone
- 1-chloro-3-tosylamido-4-phenyl-2-butanone
- Tos-Phe-chloromethylketone
- MFCD00000935
- NSC 89167
- Tosylphenylalanyl chloromethyl ketone, (L)-
- SCHEMBL441444
- T.P.C.K.
- DTXSID20926571
- NPE1244
- MQUQNUAYKLCRME-UHFFFAOYSA-N
- Tosyl-L-phenylalanyl-chloromethane
- NSC89167
- NSC-89167
- AKOS024370910
- Benzenesulfonamide, N-(3-chloro-2-oxo-1-(phenylmethyl)propyl)-4-methyl-
- Tosyl-L-Phenylalanine chloromethylketone
- tosyl-l-phenylalanyl chloromethyl ketone
- LS-14569
- NCI60_041981
- SY075507
- NS00043751
- (S)-1-Chloro-3-tosylamido-4-phenyl-2-butanone
- (S)-1-Chloro-4-phenyl-3-tosylamido-2-butanone
- J-018945
- N-(4-Chloro-3-oxo-1-phenylbutan-2-yl)-4-methylbenzene-1-sulfonamide
- 130021-38-4
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
351.8 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
3.6
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
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
351.0695923 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
351.0695923 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
71.6 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
23
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
475
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
1
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)
NIST Number
1054497
Instrument Type
IT/ion trap
Collision Energy
0
Spectrum Type
MS2
Precursor Type
[M+H]+
Precursor m/z
352.0769
Total Peaks
27
m/z Top Peak
180
m/z 2nd Highest
196.1
m/z 3rd Highest
298.2
Thumbnail
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Same Connectivity Count
Same Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
PubMed Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=MQUQNUAYKLCRME-UHFFFAOYSA-N
- ChemIDplusBenzenesulfonamide, N-(3-chloro-2-oxo-1-(phenylmethyl)propyl)-4-methyl-https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0000329306ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- DTP/NCILICENSEUnless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.https://www.cancer.gov/policies/copyright-reuse
- EPA DSSToxN-(4-Chloro-3-oxo-1-phenylbutan-2-yl)-4-methylbenzene-1-sulfonamidehttps://comptox.epa.gov/dashboard/DTXSID20926571CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- Human Metabolome Database (HMDB)LICENSEHMDB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (HMDB) and the original publication (see the HMDB citing page). We ask that users who download significant portions of the database cite the HMDB paper in any resulting publications.http://www.hmdb.ca/citingN-(3-Chloro-2-oxo-1-(phenylmethyl)propyl)-4-methylbenzenesulfonamidehttp://www.hmdb.ca/metabolites/HMDB0246157
- Japan Chemical Substance Dictionary (Nikkaji)
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-lawTosylphenylalanyl chloromethyl ketone, (L)-http://www.nist.gov/srd/nist1a.cfm
- SpectraBaseL-N-[alpha-(CHLOROACETYL)PHENETHYL]-p-TOLUENESULFONAMIDEhttps://spectrabase.com/spectrum/ILdmAWFwa9BL-N-[alpha-(chloroacetyl)phenethyl]-p-toluenesulfonamidehttps://spectrabase.com/spectrum/CQuULW0zB1YL-N-[alpha-(CHLOROACETYL)PHENETHYL]-p-TOLUENESULFONAMIDEhttps://spectrabase.com/spectrum/Cgq7cSViRYP
- Springer Nature
- WikidataN-(4-Chloro-3-oxo-1-phenylbutan-2-yl)-4-methylbenzene-1-sulfonamidehttps://www.wikidata.org/wiki/Q82901131
- PubChem
- NORMAN Suspect List ExchangeLICENSEData: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0https://creativecommons.org/licenses/by/4.0/NORMAN Suspect List Exchange Classificationhttps://www.norman-network.com/nds/SLE/
- PATENTSCOPE (WIPO)SID 389142374https://pubchem.ncbi.nlm.nih.gov/substance/389142374
CONTENTS