ContaminantDB: 4-amino-2,5-dichloro-N,N-dimethylbenzenesulphonamide

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

Record Information

Version

1.0

Creation Date

2016-06-03 12:11:36 UTC

Update Date

2016-11-09 01:23:07 UTC

Accession Number

CHEM044400

Identification

Common Name

4-amino-2,5-dichloro-N,N-dimethylbenzenesulphonamide

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Not Available

Chemical Formula

C₈H₁₀Cl₂N₂O₂S

Average Molecular Mass

269.140 g/mol

Monoisotopic Mass

267.984 g/mol

CAS Registry Number

26175-68-8

IUPAC Name

4-amino-2,5-dichloro-N,N-dimethylbenzene-1-sulfonamide

Traditional Name

4-amino-2,5-dichloro-N,N-dimethylbenzenesulfonamide

SMILES

CN(C)S(=O)(=O)C1=C(Cl)C=C(N)C(Cl)=C1

InChI Identifier

InChI=1S/C8H10Cl2N2O2S/c1-12(2)15(13,14)8-4-5(9)7(11)3-6(8)10/h3-4H,11H2,1-2H3

InChI Key

RVDTXDMZBHZDCD-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
1,4-dichlorobenzene
Aniline or substituted anilines
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Organosulfonic acid amide
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Sulfonyl
Aminosulfonyl compound
Primary amine
Organosulfur compound
Organonitrogen compound
Organochloride
Organohalogen compound
Hydrocarbon derivative
Amine
Organic oxygen compound
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.092 g/L	ALOGPS
logP	1.76	ALOGPS
logP	1.41	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	17.68	ChemAxon
pKa (Strongest Basic)	0.49	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.4 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	62.32 m³·mol⁻¹	ChemAxon
Polarizability	24.04 Å³	ChemAxon
Number of Rings	1	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	splash10-014i-0090000000-ce374578b993a785426b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0600-0490000000-15de76d02a8b74fb15c3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-100r-3490000000-0e0dd525cb3a9bdcd0d5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-3be807e7bfa45272aed8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01b9-0190000000-27942341480ee719258b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0abi-0940000000-c3f3929c89ded4df5478	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

117747

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-amino-2,5-dichloro-N,N-dimethylbenzenesulphonamide (CHEM044400)

Structure for CHEM044400: 4-amino-2,5-dichloro-N,N-dimethylbenzenesulphonamide