ContaminantDB: Sulfaperin

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

Record Information

Version

1.0

Creation Date

2016-05-22 07:24:59 UTC

Update Date

2016-11-09 01:16:16 UTC

Accession Number

CHEM020777

Identification

Common Name

Sulfaperin

Class

Small Molecule

Description

A substituted aniline that is sulfanilamide in which on of the hydrogens of the sulfonamide group has been replaced by a 5-methylpyrimidin-2-yl group.

Contaminant Sources

STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(p-Aminobenzenesulfonamido)-5-methylpyrimidine	ChEBI
2-(Sulfanilamido)-5-methylpyrimidine	ChEBI
4-Amino-N-(5-methyl-2-pyrimidinyl)benzenesulfonamide	ChEBI
5-Methylsulfadiazine	ChEBI
Anastaf	ChEBI
Archisulfa	ChEBI
Avissul	ChEBI
Chemiopen	ChEBI
Demosulfan	ChEBI
Durisan	ChEBI
Isosulfamerazine	ChEBI
Methylsulfadiazine	ChEBI
N(1)-(5-Methyl-2-pyrimidinyl)sulfanilamide	ChEBI
Sulfaperina	ChEBI
Sulfaperinum	ChEBI
2-(p-Aminobenzenesulphonamido)-5-methylpyrimidine	Generator
2-(Sulphanilamido)-5-methylpyrimidine	Generator
4-Amino-N-(5-methyl-2-pyrimidinyl)benzenesulphonamide	Generator
5-Methylsulphadiazine	Generator
Archisulpha	Generator
Demosulphan	Generator
Isosulphamerazine	Generator
Methylsulphadiazine	Generator
N(1)-(5-Methyl-2-pyrimidinyl)sulphanilamide	Generator
Sulphaperina	Generator
Sulphaperinum	Generator
Sulphaperin	Generator
4-amino-N-(5-Methylpyrimidin-2-yl)benzenesulphonamide	Generator
Sulfaperine	MeSH
Sulfene	MeSH

Chemical Formula

C₁₁H₁₂N₄O₂S

Average Molecular Mass

264.300 g/mol

Monoisotopic Mass

264.068 g/mol

CAS Registry Number

599-88-2

IUPAC Name

4-amino-N-(5-methylpyrimidin-2-yl)benzene-1-sulfonamide

Traditional Name

pallidin

SMILES

CC1=CN=C(NS(=O)(=O)C2=CC=C(N)C=C2)N=C1

InChI Identifier

InChI=1S/C11H12N4O2S/c1-8-6-13-11(14-7-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)

InChI Key

DZQVFHSCSRACSX-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
Benzenesulfonyl group
Aniline or substituted anilines
Pyrimidine
Organosulfonic acid amide
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Heteroaromatic compound
Aminosulfonyl compound
Sulfonyl
Azacycle
Organoheterocyclic compound
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Primary amine
Organosulfur compound
Organonitrogen compound
Organic nitrogen compound
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	0.31 g/L	ALOGPS
logP	0.41	ALOGPS
logP	0.9	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	7.03	ChemAxon
pKa (Strongest Basic)	2.02	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	97.97 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	69.24 m³·mol⁻¹	ChemAxon
Polarizability	25.96 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	splash10-014j-0190000000-12a05cb25771b1150d64	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0aos-2980000000-6529c6d95867d59a434d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fur-9110000000-cbd14b7c66829786742c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0090000000-1e605f389b8f33f70246	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-1910000000-77556291f220fc4d8bc8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9600000000-3f2d92f8adbacdbea3d6	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

DB13320

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

Sulfaperin

Chemspider ID

Not Available

ChEBI ID

131722

PubChem Compound ID

Not Available

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=13998307

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=14456012

3. https://www.ncbi.nlm.nih.gov/pubmed/?term=22279018

Sulfaperin (CHEM020777)

Structure for CHEM020777: Sulfaperin