ContaminantDB: 4-(3-methylphenyl)amino-3-pyridinesulfonamide

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:44:17 UTC

Update Date

2016-11-09 01:22:53 UTC

Accession Number

CHEM043244

Identification

Common Name

4-(3-methylphenyl)amino-3-pyridinesulfonamide

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-[(3-Methylphenyl)imino]-1,4-dihydropyridine-3-sulphonamide	Generator

Chemical Formula

C₁₂H₁₃N₃O₂S

Average Molecular Mass

263.320 g/mol

Monoisotopic Mass

263.073 g/mol

CAS Registry Number

72811-73-5

IUPAC Name

4-[(3-methylphenyl)imino]-1,4-dihydropyridine-3-sulfonamide

Traditional Name

4-[(3-methylphenyl)imino]-1H-pyridine-3-sulfonamide

SMILES

CC1=CC(=CC=C1)N=C1C=CNC=C1S(N)(=O)=O

InChI Identifier

InChI=1S/C12H13N3O2S/c1-9-3-2-4-10(7-9)15-11-5-6-14-8-12(11)18(13,16)17/h2-8H,1H3,(H,14,15)(H2,13,16,17)

InChI Key

ZXPCUGWAKUIOOF-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as pyridinesulfonamides. These are heterocyclic compounds containing a pyridine ring substituted by one or more sulfonamide groups.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Pyridinesulfonamides

Direct Parent

Pyridinesulfonamides

Alternative Parents

Substituents

Pyridine-3-sulfonamide
Aniline or substituted anilines
Aminotoluene
Aminopyridine
Toluene
Monocyclic benzene moiety
Organosulfonic acid amide
Benzenoid
Heteroaromatic compound
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Aminosulfonyl compound
Azacycle
Secondary amine
Hydrocarbon derivative
Organic nitrogen compound
Organosulfur compound
Organic oxide
Amine
Organonitrogen compound
Organopnictogen compound
Organic oxygen 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	0.1 g/L	ALOGPS
logP	1.04	ALOGPS
logP	1.61	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	8.61	ChemAxon
pKa (Strongest Basic)	4.25	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	84.55 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	73.55 m³·mol⁻¹	ChemAxon
Polarizability	26.61 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	splash10-03di-1090000000-96388d4664b376d57206	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0btc-4940000000-25e322f059a373834637	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9600000000-a9a6bb2662d4abc1ebdd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0490000000-39283e5f47f30e11771b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0930000000-0b3ab30069bca88a9b3c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0563-5900000000-39bc4c594d6319ce60c4	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

Not Available

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

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

819349

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

4-(3-methylphenyl)amino-3-pyridinesulfonamide (CHEM043244)

Structure for CHEM043244: 4-(3-methylphenyl)amino-3-pyridinesulfonamide