ContaminantDB: Sulfabenzamide

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:04:43 UTC

Update Date

2016-11-09 01:15:45 UTC

Accession Number

CHEM018229

Identification

Common Name

Sulfabenzamide

Class

Small Molecule

Description

Sulfabenzamide is an antimicrobial agent often used in conjunction with sulfathiazole and sulfacetamide as a topical intravaginal antibacterial preparation.

Contaminant Sources

STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
Sulphabenzamide	Generator
SULFabenzamide (triple sulfa)	ChEMBL
Sulphabenzamide (triple sulpha)	Generator
N-(4-Aminobenzenesulfonyl)benzenecarboximidate	Generator
N-(4-Aminobenzenesulphonyl)benzenecarboximidate	Generator
N-(4-Aminobenzenesulphonyl)benzenecarboximidic acid	Generator

Chemical Formula

C₁₃H₁₂N₂O₃S

Average Molecular Mass

276.311 g/mol

Monoisotopic Mass

276.057 g/mol

CAS Registry Number

127-71-9

IUPAC Name

N-(4-aminobenzenesulfonyl)benzenecarboximidic acid

Traditional Name

sulfabenzamida

SMILES

NC1=CC=C(C=C1)S(=O)(=O)N=C(O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C13H12N2O3S/c14-11-6-8-12(9-7-11)19(17,18)15-13(16)10-4-2-1-3-5-10/h1-9H,14H2,(H,15,16)

InChI Key

PBCZLFBEBARBBI-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as aminobenzenesulfonamides. These are organic compounds containing a benzenesulfonamide moiety with an amine group attached to the benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonamides

Direct Parent

Aminobenzenesulfonamides

Alternative Parents

Substituents

Aminobenzenesulfonamide
Benzoic acid or derivatives
Benzenesulfonyl group
Benzoyl
Aniline or substituted anilines
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Aminosulfonyl compound
Amino acid or derivatives
Carboxylic acid derivative
Amine
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
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	0.088 g/L	ALOGPS
logP	1.34	ALOGPS
logP	1.96	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	7.05	ChemAxon
pKa (Strongest Basic)	1.67	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	92.75 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	73.47 m³·mol⁻¹	ChemAxon
Polarizability	27.28 Å³	ChemAxon
Number of Rings	2	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
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-0a4i-5911000000-08923f993473cf2b51bf	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0a4i-5911000000-08923f993473cf2b51bf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0290000000-0957ee17987bc913314b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a6r-4980000000-23e43ee07cd10120a3d0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0kxr-9400000000-8c53563907e85e2c8a32	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0090000000-642c85b6cf98c93432a8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-5490000000-6c2cb6e9c9de6c6ca6b2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004l-9200000000-b9742c614e7d942e3d63	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

DB09355

HMDB ID

Not Available

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

Sulfabenzamide

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

5319

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

Sulfabenzamide (CHEM018229)

Structure for CHEM018229: Sulfabenzamide