ContaminantDB: Sulfameter

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

Record Information

Version

1.0

Creation Date

2016-05-22 03:46:27 UTC

Update Date

2016-11-09 01:15:29 UTC

Accession Number

CHEM016886

Identification

Common Name

Sulfameter

Class

Small Molecule

Description

A sulfonamide consisting of pyrimidine having a methoxy substituent at the 5-position and a 4-aminobenzenesulfonamido group at the 2-position.

Contaminant Sources

STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(4-Aminobenzenesulfonamido)-5-methoxypyrimidine	ChEBI
2-Sulfanilamido-5-methoxypyrimidin	ChEBI
2-Sulfanilamido-5-methoxypyrimidine	ChEBI
4-Amino-N-(5-methoxy-2-pyrimidinyl)benzenesulfonamide	ChEBI
5-Methoxy-2-sulfanilamidopyrimidine	ChEBI
5-Methoxysulfadiazine	ChEBI
N(1)-(5-Methoxy-2-pyrimidinyl)sulfanilamide	ChEBI
Solfametossidiazina	ChEBI
Sulfa-5-methoxypyrimidine	ChEBI
Sulfamethoxidiazine	ChEBI
Sulfamethoxine	ChEBI
Sulfamethoxypyrimidine	ChEBI
Sulfametoxidiazina	ChEBI
Sulfametoxydiazine	ChEBI
Sulfametoxydiazinum	ChEBI
Sulphameter	ChEBI
Sulphamethoxydiazine	ChEBI
Sulla	Kegg
2-(4-Aminobenzenesulphonamido)-5-methoxypyrimidine	Generator
2-Sulphanilamido-5-methoxypyrimidin	Generator
2-Sulphanilamido-5-methoxypyrimidine	Generator
4-Amino-N-(5-methoxy-2-pyrimidinyl)benzenesulphonamide	Generator
5-Methoxy-2-sulphanilamidopyrimidine	Generator
5-Methoxysulphadiazine	Generator
N(1)-(5-Methoxy-2-pyrimidinyl)sulphanilamide	Generator
Sulpha-5-methoxypyrimidine	Generator
Sulphamethoxidiazine	Generator
Sulphamethoxine	Generator
Sulphamethoxypyrimidine	Generator
Sulphametoxidiazina	Generator
Sulphametoxydiazine	Generator
Sulphametoxydiazinum	Generator
Sulfamethoxydiazine	Generator
Sulfameter	ChEBI
4-amino-N-(5-Methoxypyrimidin-2-yl)benzenesulphonamide	Generator
Sulfametin	MeSH
Sulfametoxidine	MeSH
Sulfametorinum	MeSH
Sulfamethoxydine	MeSH

Chemical Formula

C₁₁H₁₂N₄O₃S

Average Molecular Mass

280.300 g/mol

Monoisotopic Mass

280.063 g/mol

CAS Registry Number

651-06-9

IUPAC Name

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

Traditional Name

kiron

SMILES

COC1=CN=C(NS(=O)(=O)C2=CC=C(N)C=C2)N=C1

InChI Identifier

InChI=1S/C11H12N4O3S/c1-18-9-6-13-11(14-7-9)15-19(16,17)10-4-2-8(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)

InChI Key

GPTONYMQFTZPKC-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
Alkyl aryl ether
Pyrimidine
Organosulfonic acid amide
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Aminosulfonyl compound
Heteroaromatic compound
Organoheterocyclic compound
Azacycle
Ether
Organic oxygen compound
Organic oxide
Amine
Organic nitrogen compound
Organopnictogen compound
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

sulfonamide (CHEBI:53727 )
pyrimidines (CHEBI:53727 )
sulfonamide antibiotic (CHEBI:53727 )

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	0.53	ALOGPS
logP	0.23	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	7.06	ChemAxon
pKa (Strongest Basic)	1.98	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	107.2 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	70.66 m³·mol⁻¹	ChemAxon
Polarizability	26.24 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	splash10-05ir-5940000000-4e5cff3ebffe96fbc47d	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-0a4i-3910000000-3c257f14a64853993a15	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0a4i-2960000000-d6c60ed2edc574dfcb49	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-001i-1590000000-97a9d57c56fb271fc603	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0a4i-3910000000-3c257f14a64853993a15	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - -1V, Positive	splash10-0a4i-2960000000-a9c68bc4b2f81082bb38	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0190000000-facbae0c7c3a89337ebb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a59-1980000000-d9c6f35a540e5ff395ce	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-02dl-9310000000-a7aac23debca04188f59	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0090000000-144b2617a71094c87fd1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002b-1980000000-9f42e7d912ac01ed77e1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9800000000-6bd16a0b3f8438b9fa43	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

DB06821

HMDB ID

HMDB0258574

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

Sulfameter

Chemspider ID

5135

ChEBI ID

53727

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=11431418

Sulfameter (CHEM016886)

Structure for CHEM016886: Sulfameter