ContaminantDB: N4-Acetyl-Sulfathiazol

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

Record Information

Version

1.0

Creation Date

2016-06-03 11:15:30 UTC

Update Date

2016-11-09 01:22:59 UTC

Accession Number

CHEM043774

Identification

Common Name

N4-Acetyl-Sulfathiazol

Class

Small Molecule

Description

A sulfonamide that is benzenesulfonamide substituted by an acetylamino group at position 4 and a 1,3-thiazol-2-yl group at the nitrogen atom. It is a metabolite of sulfathiazole.

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Acetylamino-N-thiazol-2-yl-benzenesulfonamide	ChEBI
Acetylsulfathiazole	ChEBI
4-Acetylamino-N-thiazol-2-yl-benzenesulphonamide	Generator
Acetylsulphathiazole	Generator
N(4)-Acetylsulphathiazole	Generator

Chemical Formula

C₁₁H₁₁N₃O₃S₂

Average Molecular Mass

297.350 g/mol

Monoisotopic Mass

297.024 g/mol

CAS Registry Number

127-76-4

IUPAC Name

N-{4-[(1,3-thiazol-2-yl)sulfamoyl]phenyl}ethanimidic acid

Traditional Name

N-{4-[(1,3-thiazol-2-yl)sulfamoyl]phenyl}ethanimidic acid

SMILES

CC(O)=NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CS1

InChI Identifier

InChI=1S/C11H11N3O3S2/c1-8(15)13-9-2-4-10(5-3-9)19(16,17)14-11-12-6-7-18-11/h2-7H,1H3,(H,12,14)(H,13,15)

InChI Key

KXNXWINFSDKMHD-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

Acetanilide
Benzenesulfonamide
N-acetylarylamine
Benzenesulfonyl group
Anilide
N-arylamide
Organosulfonic acid amide
Azole
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Thiazole
Aminosulfonyl compound
Acetamide
Heteroaromatic compound
Secondary carboxylic acid amide
Carboxamide group
Organoheterocyclic compound
Carboxylic acid derivative
Azacycle
Organic oxygen compound
Organopnictogen compound
Organic nitrogen compound
Organosulfur compound
Organooxygen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

sulfonamide (CHEBI:83459 )
1,3-thiazole (CHEBI:83459 )
acetamides (CHEBI:83459 )

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	0.16 g/L	ALOGPS
logP	0.99	ALOGPS
logP	1.77	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	4.64	ChemAxon
pKa (Strongest Basic)	0.88	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	91.65 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	73.19 m³·mol⁻¹	ChemAxon
Polarizability	28.23 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0f6t-0190000000-8ecc62d07352723c1562	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udj-0590000000-dbd898ddfdeebc220460	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-02t9-9510000000-f62646b8a76dabcf1a46	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0090000000-eeee0f5f698c4ee29f87	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0uds-2090000000-0304bd3e372bba1b1cb6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9440000000-3e0d764e334bac625a06	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

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

Not Available

Chemspider ID

Not Available

ChEBI ID

83459

PubChem Compound ID

67183

Kegg Compound ID

Not Available

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=637396

N4-Acetyl-Sulfathiazol (CHEM043774)

Structure for CHEM043774: N4-Acetyl-Sulfathiazol