ContaminantDB: Sulfaphenazole

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

Record Information

Version

1.0

Creation Date

2016-05-22 04:42:46 UTC

Update Date

2016-11-09 01:15:41 UTC

Accession Number

CHEM017881

Identification

Common Name

Sulfaphenazole

Class

Small Molecule

Description

A sulfonamide that is sulfanilamide in which the sulfonamide nitrogen is substituted by a 1-phenyl-1H-pyrazol-5-yl group. It is a selective inhibitor of cytochrome P450 (CYP) 2C9 isozyme, and antibacterial agent.

Contaminant Sources

HMDB Contaminants - Urine
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Phenyl-5-sulfanilamidopyrazole	ChEBI
3-(p-Aminobenzenesulfonamido)-2-phenylpyrazole	ChEBI
5-Sulfanilamido-1-phenylpyrazole	ChEBI
N'-(1-phenylpyrazol-5-yl)sulfanilamide	ChEBI
N(1)-(1-Phenylpyrazol-5-yl)sulfanilamide	ChEBI
Sulfabid	ChEBI
Sulfafenazol	ChEBI
Sulfaphenazol	ChEBI
Sulfaphenazolum	ChEBI
Sulphaphenazole	ChEBI
1-Phenyl-5-sulphanilamidopyrazole	Generator
3-(p-Aminobenzenesulphonamido)-2-phenylpyrazole	Generator
5-Sulphanilamido-1-phenylpyrazole	Generator
N'-(1-phenylpyrazol-5-yl)sulphanilamide	Generator
N(1)-(1-Phenylpyrazol-5-yl)sulphanilamide	Generator
Sulphabid	Generator
Sulphafenazol	Generator
Sulphaphenazol	Generator
Sulphaphenazolum	Generator
Phenylsulfapyrazole	HMDB
Sulfaphenazon	HMDB
Sulfaphenylpipazol	HMDB
Sulfaphenylpyrazol	HMDB
Sulfaphenylpyrazole	HMDB
Sulfonylpyrazol	HMDB
Sulphenazole	HMDB

Chemical Formula

C₁₅H₁₄N₄O₂S

Average Molecular Mass

314.362 g/mol

Monoisotopic Mass

314.084 g/mol

CAS Registry Number

526-08-9

IUPAC Name

4-amino-N-(1-phenyl-1H-pyrazol-5-yl)benzene-1-sulfonamide

Traditional Name

merian

SMILES

NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=NN1C1=CC=CC=C1

InChI Identifier

InChI=1S/C15H14N4O2S/c16-12-6-8-14(9-7-12)22(20,21)18-15-10-11-17-19(15)13-4-2-1-3-5-13/h1-11,18H,16H2

InChI Key

QWCJHSGMANYXCW-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Pyrazoles

Direct Parent

Phenylpyrazoles

Alternative Parents

Substituents

Aminobenzenesulfonamide
Phenylpyrazole
Benzenesulfonamide
Benzenesulfonyl group
Aniline or substituted anilines
Monocyclic benzene moiety
Benzenoid
Organosulfonic acid amide
Organic sulfonic acid or derivatives
Heteroaromatic compound
Aminosulfonyl compound
Sulfonyl
Organosulfonic acid or derivatives
Azacycle
Amine
Hydrocarbon derivative
Primary amine
Organic oxide
Organosulfur compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

pyrazoles (CHEBI:77780 )
substituted aniline (CHEBI:77780 )
sulfonamide (CHEBI:77780 )
primary amino compound (CHEBI:77780 )
sulfonamide antibiotic (CHEBI:77780 )

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	0.28 g/L	ALOGPS
logP	1.59	ALOGPS
logP	1.81	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	6.9	ChemAxon
pKa (Strongest Basic)	2.43	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	90.01 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	85.21 m³·mol⁻¹	ChemAxon
Polarizability	31.82 Å³	ChemAxon
Number of Rings	3	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	splash10-0bu0-5950000000-0cc1951df9ab2bdd4675	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 (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014j-0369000000-abf75c05199abdf7dc00	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-1931000000-5ab680fc3ed5a09f2386	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9100000000-f48bf2b095d990894ea0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0019000000-8f511cbfebf17d64870f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0bt9-1957000000-f98142e1f3bb59e62561	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-3900000000-5a7bf1e5e310f28b21ae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0009000000-8d0af0efab416cc5ca81	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-07vi-0906000000-b06561ce36f4b0319188	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03dl-9820000000-bf5f1c3818380fd877d4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0009000000-2c8716213a23f0f4f873	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0009000000-5421c12fd130b6aad336	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-8941000000-6ea16e7d043301a176c4	Spectrum