ChemFOnt: Showing chemical card for 2-[(4-Benzamidophenyl)sulfonylamino]acetic acid (CFc000229525)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:56:18 UTC

Chemfont ID

CFc000229525

Molecule Identification

Common Name

2-[(4-Benzamidophenyl)sulfonylamino]acetic acid

Definition

CHEMBL37092, also known as BAPSG, belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene. Based on a literature review a significant number of articles have been published on CHEMBL37092.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
BAPSG	MeSH
N-(((4-Benzoylamino)phenyl)sulfonyl)glycine	MeSH
2-[(4-Benzamidophenyl)sulfonylamino]acetate	Generator
2-[(4-Benzamidophenyl)sulphonylamino]acetate	Generator
2-[(4-Benzamidophenyl)sulphonylamino]acetic acid	Generator

Chemical Formula

C₁₅H₁₄N₂O₅S

Average Molecular Weight

334.35

Monoisotopic Molecular Weight

334.062342733

IUPAC Name

2-(4-benzamidobenzenesulfonamido)acetic acid

Traditional Name

(4-benzamidobenzenesulfonamido)acetic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CNS(=O)(=O)C1=CC=C(NC(=O)C2=CC=CC=C2)C=C1

InChI Identifier

InChI=1S/C15H14N2O5S/c18-14(19)10-16-23(21,22)13-8-6-12(7-9-13)17-15(20)11-4-2-1-3-5-11/h1-9,16H,10H2,(H,17,20)(H,18,19)

InChI Key

OOKHBGUVFNXREL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Benzanilides

Alternative Parents

Substituents

Benzanilide
Alpha-amino acid or derivatives
Benzenesulfonamide
Benzamide
Benzoic acid or derivatives
Benzenesulfonyl group
Benzoyl
Organosulfonic acid amide
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Aminosulfonyl compound
Sulfonyl
Secondary carboxylic acid amide
Carboxamide group
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.063 g/L	ALOGPS
logP	0.65	ALOGPS
logP	1.37	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	2.79	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	112.57 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	84.73 m³·mol⁻¹	ChemAxon
Polarizability	32.68 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0249991

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

115833

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

130998

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-[(4-Benzamidophenyl)sulfonylamino]acetic acid (CFc000229525)

MOL for CFc000229525 (2-[(4-Benzamidophenyl)sulfonylamino]acetic acid)

3D MOL for CFc000229525 (2-[(4-Benzamidophenyl)sulfonylamino]acetic acid)

3D SDF for CFc000229525 (2-[(4-Benzamidophenyl)sulfonylamino]acetic acid)

3D-SDF for CFc000229525 (2-[(4-Benzamidophenyl)sulfonylamino]acetic acid)

PDB for CFc000229525 (2-[(4-Benzamidophenyl)sulfonylamino]acetic acid)

3D PDB for CFc000229525 (2-[(4-Benzamidophenyl)sulfonylamino]acetic acid)

SMILES for CFc000229525 (2-[(4-Benzamidophenyl)sulfonylamino]acetic acid)

INCHI for CFc000229525 (2-[(4-Benzamidophenyl)sulfonylamino]acetic acid)

Structure for CFc000229525 (2-[(4-Benzamidophenyl)sulfonylamino]acetic acid)

3D Structure for CFc000229525 (2-[(4-Benzamidophenyl)sulfonylamino]acetic acid)