ChemFOnt: Showing chemical card for 4-Chloro-5-sulfamoylanthranilic acid (CFc000041191)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:43:04 UTC

Chemfont ID

CFc000041191

Molecule Identification

Common Name

4-Chloro-5-sulfamoylanthranilic acid

Definition

872

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Chloro-5-sulfamoylanthranilate	Generator
4-Chloro-5-sulphamoylanthranilate	Generator
4-Chloro-5-sulphamoylanthranilic acid	Generator
4-Chloro-5-sulfamoylanthranilic acid	MeSH

Chemical Formula

C₇H₇ClN₂O₄S

Average Molecular Weight

250.659

Monoisotopic Molecular Weight

249.981505119

IUPAC Name

2-amino-4-chloro-5-sulfamoylbenzoic acid

Traditional Name

2-amino-4-chloro-5-sulfamoylbenzoic acid

CAS Registry Number

3086-91-7

SMILES

NC1=CC(Cl)=C(C=C1C(O)=O)S(N)(=O)=O

InChI Identifier

InChI=1S/C7H7ClN2O4S/c8-4-2-5(9)3(7(11)12)1-6(4)15(10,13)14/h1-2H,9H2,(H,11,12)(H2,10,13,14)

InChI Key

QQLJBZFXGDHSRU-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
Aminobenzoic acid
Aminobenzoic acid or derivatives
4-halobenzoic acid or derivatives
Halobenzoic acid or derivatives
4-halobenzoic acid
Halobenzoic acid
Benzenesulfonyl group
Benzoic acid or derivatives
Benzoic acid
Benzoyl
Aniline or substituted anilines
Halobenzene
Chlorobenzene
Organosulfonic acid amide
Aryl halide
Aryl chloride
Vinylogous amide
Aminosulfonyl compound
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Amino acid
Amino acid or derivatives
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Organopnictogen compound
Organic nitrogen compound
Organic oxygen compound
Organohalogen compound
Amine
Hydrocarbon derivative
Organochloride
Organic oxide
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Primary amine
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 (HMDB: HMDB0060761)

Organ

Kidney (HMDB: HMDB0060761)
Liver (HMDB: HMDB0060761)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060761)

Cellular substructure

Cytoplasm (HMDB: HMDB0060761)

Source

Endogenous

Endogenous (HMDB: HMDB0060761)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.99 g/L	ALOGPS
logP	0.92	ALOGPS
logP	0.66	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	4.38	ChemAxon
pKa (Strongest Basic)	-0.27	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	123.48 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	54.98 m³·mol⁻¹	ChemAxon
Polarizability	21.28 Å³	ChemAxon
Number of Rings	1	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

HMDB0060761

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76523

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-Chloro-5-sulfamoylanthranilic acid (CFc000041191)

MOL for CFc000041191 (4-Chloro-5-sulfamoylanthranilic acid)

3D MOL for CFc000041191 (4-Chloro-5-sulfamoylanthranilic acid)

3D SDF for CFc000041191 (4-Chloro-5-sulfamoylanthranilic acid)

3D-SDF for CFc000041191 (4-Chloro-5-sulfamoylanthranilic acid)

PDB for CFc000041191 (4-Chloro-5-sulfamoylanthranilic acid)

3D PDB for CFc000041191 (4-Chloro-5-sulfamoylanthranilic acid)

SMILES for CFc000041191 (4-Chloro-5-sulfamoylanthranilic acid)

INCHI for CFc000041191 (4-Chloro-5-sulfamoylanthranilic acid)

Structure for CFc000041191 (4-Chloro-5-sulfamoylanthranilic acid)

3D Structure for CFc000041191 (4-Chloro-5-sulfamoylanthranilic acid)