ContaminantDB: 4-Methylbenzenesulfonamide

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

Record Information

Version

1.0

Creation Date

2016-05-19 04:33:38 UTC

Update Date

2016-10-28 10:04:40 UTC

Accession Number

CHEM014648

Identification

Common Name

4-Methylbenzenesulfonamide

Class

Small Molecule

Description

A sulfonamide that is benzenesulfonamide bearing a methyl group at position 4.

Contaminant Sources

Cosmetic Chemicals
HPV EPA Chemicals
OECD HPV Chemicals
Suspected Compounds – Schymanski Project
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
4-Toluenesulfonamide	ChEBI
p-Toluenesulfonamide	ChEBI
p-Tolylsulfonamide	ChEBI
p-Tosylamide	ChEBI
Tosylamide	ChEBI
4-Toluenesulphonamide	Generator
p-Toluenesulphonamide	Generator
p-Tolylsulphonamide	Generator
Toluene-4-sulphonamide	Generator
4-Methylbenzenesulfonamide	MeSH
4-Toluenesulfonamide hydrochloride	MeSH
4-Toluenesulfonamide, 6-(14)C-labeled	MeSH
4-Toluenesulfonamide, mercury (+2) salt (1:1)	MeSH
4-Toluenesulfonamide, mercury (+2) salt (2:1)	MeSH
4-Toluenesulfonamide, monopotassium salt	MeSH
4-Toluenesulfonamide, monosilver salt	MeSH
4-Toluenesulfonamide, monosodium salt	MeSH
4-Toluenesulfonylamide	MeSH
Para-toluenesulfonamide	MeSH
Para-toluenesulphonamide	MeSH
4-Methylbenzenesulphonamide	Generator

Chemical Formula

C₇H₉NO₂S

Average Molecular Mass

171.210 g/mol

Monoisotopic Mass

171.035 g/mol

CAS Registry Number

70-55-3

IUPAC Name

4-methylbenzene-1-sulfonamide

Traditional Name

p-toluenesulfonamide

SMILES

CC1=CC=C(C=C1)S(N)(=O)=O

InChI Identifier

InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)

InChI Key

LMYRWZFENFIFIT-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as p-toluenesulfonamides. These are aromatic heterocyclic compounds containing a toluene that is p-substituted with a sulfonamide group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Toluenes

Direct Parent

P-toluenesulfonamides

Alternative Parents

Substituents

P-toluenesulfonamide
Benzenesulfonamide
Benzenesulfonyl group
Organosulfonic acid amide
Aminosulfonyl compound
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

sulfonamide (CHEBI:34435 )

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	2.27 g/L	ALOGPS
logP	0.72	ALOGPS
logP	1.09	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	10.46	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	43.26 m³·mol⁻¹	ChemAxon
Polarizability	16.85 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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	splash10-0006-9200000000-782f24df64659fdb5d45	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-00di-0900000000-ff335164570c6f54526a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Negative	splash10-0ab9-2900000000-397efe2089aae059e14f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-056r-9400000000-96f18ebfbdd1480e2333	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Negative	splash10-0a6r-7900000000-2194a90e925547579078	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Negative	splash10-00di-0900000000-bc8d6e7117cdf4b25939	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Negative	splash10-00di-0900000000-b0ccf286f173a39245b2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-00di-0900000000-1453b294156dc83d9cf8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Negative	splash10-0a6r-5900000000-9a8941a2aba77d52f786	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Negative	splash10-05fr-1900000000-51977472240dd2e2c884	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 120V, Negative	splash10-03di-9000000000-09c06a6ac4640101f342	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 150V, Negative	splash10-03di-9000000000-82daff1a7de9cc6bc782	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Negative	splash10-01t9-9100000000-1dfa1b7145ed1fe6894d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Negative	splash10-01t9-9100000000-aeec1cc6c2d88c347cf4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-056r-9500000000-6719240579cb661a9089	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-014l-4900000000-9d7175ea486d4cad477d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0aor-1900000000-86d5d6a3a5ec7ceba0de	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 55V, Positive	splash10-0a4i-0900000000-48e38f032bf8f1e26fba	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0aou-4900000000-b820a17eb7c07078e3bf	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0900000000-40b4690608d7404c5c74	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0900000000-a1a385bbfd32cb0dacb7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0a4i-0900000000-3403dc4c9967d5f8241c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 80V, Positive	splash10-0006-9100000000-0a1a7921a4429d14a0fa	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 150V, Positive	splash10-014i-9000000000-526b29d4d56c253282b1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 55V, Positive	splash10-014l-7900000000-d3b1e7a1b5cdcd71084a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0006-9100000000-f8813b1334166ba0a564	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	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

Status	Value	Unit	Sample Location	Reference

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0246504

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

ChEBI ID

PubChem Compound ID

Kegg Compound ID

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=1377354

4-Methylbenzenesulfonamide (CHEM014648)

Structure for CHEM014648: 4-Methylbenzenesulfonamide