ContaminantDB: N(4)-acetylsulfisoxazole

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

Record Information

Version

1.0

Creation Date

2016-06-03 11:11:06 UTC

Update Date

2016-11-09 01:22:58 UTC

Accession Number

CHEM043705

Identification

Common Name

N(4)-acetylsulfisoxazole

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-{4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl}ethanimidate	Generator
N-{4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulphamoyl]phenyl}ethanimidate	Generator
N-{4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulphamoyl]phenyl}ethanimidic acid	Generator

Chemical Formula

C₁₃H₁₅N₃O₄S

Average Molecular Mass

309.340 g/mol

Monoisotopic Mass

309.078 g/mol

CAS Registry Number

4206-74-0

IUPAC Name

N-{4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl}ethanimidic acid

Traditional Name

N-{4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl}ethanimidic acid

SMILES

CC(O)=NC1=CC=C(C=C1)S(=O)(=O)NC1=C(C)C(C)=NO1

InChI Identifier

InChI=1S/C13H15N3O4S/c1-8-9(2)15-20-13(8)16-21(18,19)12-6-4-11(5-7-12)14-10(3)17/h4-7,16H,1-3H3,(H,14,17)

InChI Key

UTVCPAPWORAKEV-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
Isoxazole
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Aminosulfonyl compound
Acetamide
Heteroaromatic compound
Secondary carboxylic acid amide
Carboxamide group
Organoheterocyclic compound
Carboxylic acid derivative
Azacycle
Oxacycle
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	0.19 g/L	ALOGPS
logP	1.57	ALOGPS
logP	1.52	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	4.46	ChemAxon
pKa (Strongest Basic)	1.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	104.79 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	78.84 m³·mol⁻¹	ChemAxon
Polarizability	30.99 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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-08fr-3950000000-6a24cff82bd87f6d7ad8	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03xr-2279000000-52232f88c7623dab38bc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9110000000-c968847cf43829eb0dac	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-015a-9200000000-3e9d545b09f0e97b8914	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0039000000-fac59946ff3d544622dd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-9242000000-ec887dc978bbbf070201	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9500000000-1cd4cc8baac2cdaac3b7	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

Not Available

PubChem Compound ID

160743

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

N(4)-acetylsulfisoxazole (CHEM043705)

Structure for CHEM043705: N(4)-acetylsulfisoxazole