ContaminantDB: Sulfanitran

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:24:33 UTC

Update Date

2016-11-09 01:15:50 UTC

Accession Number

CHEM018629

Identification

Common Name

Sulfanitran

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
Sulphanitran	Generator
N-Acetyl-4-nitrophenylsulfanilamide	MeSH
4'-((4-Nitrophenyl)sulfamoyl)acetanilide	MeSH
N-{4-[(4-nitrophenyl)sulfamoyl]phenyl}ethanimidate	Generator
N-{4-[(4-nitrophenyl)sulphamoyl]phenyl}ethanimidate	Generator
N-{4-[(4-nitrophenyl)sulphamoyl]phenyl}ethanimidic acid	Generator

Chemical Formula

C₁₄H₁₃N₃O₅S

Average Molecular Mass

335.330 g/mol

Monoisotopic Mass

335.058 g/mol

CAS Registry Number

122-16-7

IUPAC Name

N-{4-[(4-nitrophenyl)sulfamoyl]phenyl}acetamide

Traditional Name

sulfanitran

SMILES

CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=C(C=C1)[N+]([O-])=O

InChI Identifier

InChI=1S/C14H13N3O5S/c1-10(18)15-11-4-8-14(9-5-11)23(21,22)16-12-2-6-13(7-3-12)17(19)20/h2-9,16H,1H3,(H,15,18)

InChI Key

GWBPFRGXNGPPMF-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Sulfanilides

Direct Parent

Sulfanilides

Alternative Parents

Substituents

Benzenesulfonamide
Sulfanilide
Benzenesulfonyl group
Nitrobenzene
Nitroaromatic compound
Organosulfonic acid amide
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Aminosulfonyl compound
C-nitro compound
Organic nitro compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Carboximidic acid derivative
Carboximidic acid
Organic oxoazanium
Allyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic zwitterion
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
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	0.034 g/L	ALOGPS
logP	1.9	ALOGPS
logP	1.64	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	7.44	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	118.41 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	84.07 m³·mol⁻¹	ChemAxon
Polarizability	31.2 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	splash10-000i-0009000000-702d56510a8b5b5bb58b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0109000000-ae9d3466a9ea151f2f5d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03ea-2901000000-a2eb1ad7756d7b845e91	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-1009000000-69aa819590c2001c4514	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-3009000000-bf7578f3412b1332a8c4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9000000000-ab1e4ac3b9ecb8d8367a	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

DB11463

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

Sulfanitran

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

5334

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

Sulfanitran (CHEM018629)

Structure for CHEM018629: Sulfanitran