ContaminantDB: N-(2-(4-sulfamoyl)phenyl)ethyl-5-chloro-2-methoxybenzamide

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

Record Information

Version

1.0

Creation Date

2016-05-22 07:18:22 UTC

Update Date

2016-11-09 01:16:14 UTC

Accession Number

CHEM020659

Identification

Common Name

N-(2-(4-sulfamoyl)phenyl)ethyl-5-chloro-2-methoxybenzamide

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5-Chloro-2-methoxy-N-[2-(4-sulfamoylphenyl)ethyl]benzene-1-carboximidate	Generator
5-Chloro-2-methoxy-N-[2-(4-sulphamoylphenyl)ethyl]benzene-1-carboximidate	Generator
5-Chloro-2-methoxy-N-[2-(4-sulphamoylphenyl)ethyl]benzene-1-carboximidic acid	Generator
5-chloro-2-Methoxy-N-(2-(4-sulfamoylphenyl)ethyl)benzamide	MeSH

Chemical Formula

C₁₆H₁₇ClN₂O₄S

Average Molecular Mass

368.830 g/mol

Monoisotopic Mass

368.060 g/mol

CAS Registry Number

16673-34-0

IUPAC Name

5-chloro-2-methoxy-N-[2-(4-sulfamoylphenyl)ethyl]benzene-1-carboximidic acid

Traditional Name

5-chloro-2-methoxy-N-[2-(4-sulfamoylphenyl)ethyl]benzenecarboximidic acid

SMILES

COC1=C(C=C(Cl)C=C1)C(O)=NCCC1=CC=C(C=C1)S(N)(=O)=O

InChI Identifier

InChI=1S/C16H17ClN2O4S/c1-23-15-7-4-12(17)10-14(15)16(20)19-9-8-11-2-5-13(6-3-11)24(18,21)22/h2-7,10H,8-9H2,1H3,(H,19,20)(H2,18,21,22)

InChI Key

KVWWTCSJLGHLRM-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonamides

Direct Parent

Benzenesulfonamides

Alternative Parents

Substituents

Benzenesulfonamide
3-halobenzoic acid or derivatives
Halobenzoic acid or derivatives
Benzoic acid or derivatives
Benzamide
Benzenesulfonyl group
Phenoxy compound
Anisole
Phenol ether
Benzoyl
Methoxybenzene
Halobenzene
Chlorobenzene
Alkyl aryl ether
Organosulfonic acid amide
Aryl chloride
Aryl halide
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Aminosulfonyl compound
Secondary carboxylic acid amide
Carboxamide group
Ether
Carboxylic acid derivative
Organonitrogen compound
Organic oxygen compound
Organooxygen compound
Organosulfur compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organochloride
Organohalogen 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	0.013 g/L	ALOGPS
logP	2.74	ALOGPS
logP	2.93	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	6.68	ChemAxon
pKa (Strongest Basic)	3.42	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	101.98 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	93.35 m³·mol⁻¹	ChemAxon
Polarizability	37.12 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	splash10-014i-0409000000-00afc86b88468aca7159	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001j-0922000000-b1a8a895e5211ef64ca2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-0900000000-5b79dd89a1957a99b0d2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0109000000-bf288e54b3221045f594	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-017l-3938000000-203ef1dab550274d748c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004l-9800000000-052e8b746fdf0de1f44f	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

85542

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

N-(2-(4-sulfamoyl)phenyl)ethyl-5-chloro-2-methoxybenzamide (CHEM020659)

Structure for CHEM020659: N-(2-(4-sulfamoyl)phenyl)ethyl-5-chloro-2-methoxybenzamide