ContaminantDB: 4-Chlorobenzenesulfonamide

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 04:56:46 UTC

Update Date

2016-11-09 01:15:16 UTC

Accession Number

CHEM015671

Identification

Common Name

4-Chlorobenzenesulfonamide

Class

Small Molecule

Description

p-Chlorobenzenesulfonamide is a metabolite of chlorpropamide. Chlorpropamide is a drug in the sulfonylurea class used to treat type 2 diabetes mellitus. It is a long-acting 1st generation sulfonylurea. It has more side effects than other sulfonylureas and its use is no longer recommended. (Wikipedia)

Contaminant Sources

HMDB Contaminants - Urine
HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
p-Chlorobenzenesulphonamide	Generator
4-Chlorobenzenesulphonamide	Generator

Chemical Formula

C₆H₆ClNO₂S

Average Molecular Mass

191.635 g/mol

Monoisotopic Mass

190.981 g/mol

CAS Registry Number

98-64-6

IUPAC Name

4-chlorobenzene-1-sulfonamide

Traditional Name

4-chlorobenzenesulfonamide

SMILES

NS(=O)(=O)C1=CC=C(Cl)C=C1

InChI Identifier

InChI=1S/C6H6ClNO2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H2,8,9,10)

InChI Key

HHHDJHHNEURCNV-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonamides

Direct Parent

Benzenesulfonamides

Alternative Parents

Substituents

Benzenesulfonamide
Benzenesulfonyl group
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Organosulfonic acid amide
Aminosulfonyl compound
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Organochloride
Organohalogen compound
Hydrocarbon derivative
Organosulfur compound
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	1.52 g/L	ALOGPS
logP	1.04	ALOGPS
logP	1.18	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	9.68	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	60.16 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	43.02 m³·mol⁻¹	ChemAxon
Polarizability	17.08 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-01vp-5900000000-6bd752b8ce506b854e27	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-004r-0900000000-54b00c53f12cbe49392a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-004i-9300000000-4636017a2136fe8e0e8e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-004i-9000000000-279f8e0ec6402653dfd1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-01t9-9000000000-2057bc97f898df8da5e7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Negative	splash10-01t9-9000000000-afbc4d542aa4db5847da	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-004i-9000000000-a31f2a41154c48b7f130	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Negative	splash10-004i-9300000000-b8aed95042af3e7808ef	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Negative	splash10-004r-0900000000-54b00c53f12cbe49392a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0900000000-bd4e68d7e005a1b7d35b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0900000000-20d660d96b0bba7ff63d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-2900000000-5eb010e3eb5cd13c061a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-cca09377c3ef55612bd9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0900000000-5518f40551bc29fb6618	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9700000000-f23fe3be54ec44309e9f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-876b4164cb2f735a431c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0900000000-ff4625105e1533fc37ab	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-0ffabdbdc298cd979d66	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0900000000-a0c6b401a907d396f121	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0900000000-95ed3d5c4e8c51f91699	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-5900000000-68e77f0da7c8004d2471	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0061173

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

66824

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

4-Chlorobenzenesulfonamide (CHEM015671)

Structure for CHEM015671: 4-Chlorobenzenesulfonamide