ContaminantDB: Sulfisomidine

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:42:08 UTC

Update Date

2016-11-09 01:15:54 UTC

Accession Number

CHEM018952

Identification

Common Name

Sulfisomidine

Class

Small Molecule

Description

A sulfonamide consisting of pyrimidine having methyl substituents at the 2- and 6-positions and a 4-aminobenzenesulfonamido group at the 4-position.

Contaminant Sources

STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(p-Aminobenzolsulfonyl)-4-amino-2,6-dimethylpyrimidin	ChEBI
(p-Aminobenzolsulfonyl)-4-amino-2,6-dimethylpyrimidine	ChEBI
2,4-Dimethyl-6-sulfanilamidopyrimidine	ChEBI
2,6-Dimethyl-4-sulfanilamidopyrimidine	ChEBI
4-Sulfa-2,6-dimethylpyrimidine	ChEBI
4-Sulfanilamido-2,6-dimethylpyrimidine	ChEBI
6-(4-Aminobenzenesulfonamido)-2,4-dimethylpyrimidine	ChEBI
6-(p-Aminobenzenesulfonamido)-2,4-dimethylpyrimidine	ChEBI
6-(p-Aminobenzenesulfonyl)amino-2,4-dimethylpyrimidine	ChEBI
6-Sulfanilamido-2,4-dimethylpyrimidine	ChEBI
N(1)-(2,6-Dimethyl-4-pyrimidinyl)sulfanilamide	ChEBI
Solfisomidina	ChEBI
Sulfaisodimidinum	ChEBI
Sulfasomidine	ChEBI
Sulphasomidine	ChEBI
(p-Aminobenzolsulphonyl)-4-amino-2,6-dimethylpyrimidin	Generator
(p-Aminobenzolsulphonyl)-4-amino-2,6-dimethylpyrimidine	Generator
2,4-Dimethyl-6-sulphanilamidopyrimidine	Generator
2,6-Dimethyl-4-sulphanilamidopyrimidine	Generator
4-Sulpha-2,6-dimethylpyrimidine	Generator
4-Sulphanilamido-2,6-dimethylpyrimidine	Generator
6-(4-Aminobenzenesulphonamido)-2,4-dimethylpyrimidine	Generator
6-(p-Aminobenzenesulphonamido)-2,4-dimethylpyrimidine	Generator
6-(p-Aminobenzenesulphonyl)amino-2,4-dimethylpyrimidine	Generator
6-Sulphanilamido-2,4-dimethylpyrimidine	Generator
N(1)-(2,6-Dimethyl-4-pyrimidinyl)sulphanilamide	Generator
Sulphaisodimidinum	Generator
Sulphaisodimidine	Generator
Sulfaisodimidine	ChEBI
Sulphisomidine	Generator
Augensalbe, aristamid	MeSH
Elkosin	MeSH
Optima brand OF sulfisomidine	MeSH
Aristamid augentropfen	MeSH
Aristamid augensalbe	MeSH
Sulfisomidine sodium	MeSH
Augentropfen, aristamid	MeSH
Optima brand OF sulfisomidine sodium	MeSH
Sodium, sulfisomidine	MeSH

Chemical Formula

C₁₂H₁₄N₄O₂S

Average Molecular Mass

278.330 g/mol

Monoisotopic Mass

278.084 g/mol

CAS Registry Number

515-64-0

IUPAC Name

4-amino-N-(2,6-dimethylpyrimidin-4-yl)benzene-1-sulfonamide

Traditional Name

domian

SMILES

CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NC(C)=N1

InChI Identifier

InChI=1S/C12H14N4O2S/c1-8-7-12(15-9(2)14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)

InChI Key

YZMCKZRAOLZXAZ-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
Imidolactam
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Aminosulfonyl compound
Heteroaromatic compound
Organoheterocyclic compound
Azacycle
Organonitrogen compound
Organopnictogen compound
Organic nitrogen compound
Amine
Organic oxygen compound
Primary amine
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

sulfonamide (CHEBI:32166 )
pyrimidines (CHEBI:32166 )
sulfonamide antibiotic (CHEBI:32166 )

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	0.23 g/L	ALOGPS
logP	0.84	ALOGPS
logP	0.91	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	6.12	ChemAxon
pKa (Strongest Basic)	5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	97.97 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	73.78 m³·mol⁻¹	ChemAxon
Polarizability	28.05 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	splash10-00di-5930000000-61156287a4d468952410	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	splash10-004i-0690000000-a261500b1385d32087af	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ab9-0910000000-64219f938c1cd4835c7b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ayl-9500000000-cc390d2ea855df202eb8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0190000000-839f912def8f9127767a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00b9-2590000000-6a2316c13796547ddb0f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004l-9310000000-d9a17d28486d8f637955	Spectrum