ChemFOnt: Showing chemical card for (6R)-6-[(2-Chloro-4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylic acid (CFc000237628)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:11:08 UTC

Chemfont ID

CFc000237628

Molecule Identification

Common Name

(6R)-6-[(2-Chloro-4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylic acid

Definition

6-[(2-chloro-4-fluorophenyl)sulfamoyl]cyclohex-1-ene-1-carboxylic acid belongs to the class of organic compounds known as sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1. Based on a literature review very few articles have been published on 6-[(2-chloro-4-fluorophenyl)sulfamoyl]cyclohex-1-ene-1-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-[(2-Chloro-4-fluorophenyl)sulfamoyl]cyclohex-1-ene-1-carboxylate	Generator
6-[(2-Chloro-4-fluorophenyl)sulphamoyl]cyclohex-1-ene-1-carboxylate	Generator
6-[(2-Chloro-4-fluorophenyl)sulphamoyl]cyclohex-1-ene-1-carboxylic acid	Generator
(6R)-6-[(2-Chloro-4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylate	Generator
(6R)-6-[(2-Chloro-4-fluorophenyl)sulphamoyl]cyclohexene-1-carboxylate	Generator
(6R)-6-[(2-Chloro-4-fluorophenyl)sulphamoyl]cyclohexene-1-carboxylic acid	Generator

Chemical Formula

C₁₃H₁₃ClFNO₄S

Average Molecular Weight

333.76

Monoisotopic Molecular Weight

333.0237849

IUPAC Name

6-[(2-chloro-4-fluorophenyl)sulfamoyl]cyclohex-1-ene-1-carboxylic acid

Traditional Name

6-[(2-chloro-4-fluorophenyl)sulfamoyl]cyclohex-1-ene-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1=CCCCC1S(=O)(=O)NC1=C(Cl)C=C(F)C=C1

InChI Identifier

InChI=1S/C13H13ClFNO4S/c14-10-7-8(15)5-6-11(10)16-21(19,20)12-4-2-1-3-9(12)13(17)18/h3,5-7,12,16H,1-2,4H2,(H,17,18)

InChI Key

RWPVOEVZDZCLFY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Sulfanilides

Direct Parent

Sulfanilides

Alternative Parents

Substituents

Sulfanilide
Chlorobenzene
Fluorobenzene
Halobenzene
Aryl chloride
Aryl fluoride
Aryl halide
Organic sulfonic acid amide
Organosulfonic acid amide
Organic sulfonic acid or derivatives
Aminosulfonyl compound
Sulfonyl
Organosulfonic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organohalogen compound
Organochloride
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Organofluoride
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organosulfur 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	0.072 g/L	ALOGPS
logP	3.15	ALOGPS
logP	2.43	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	3.74	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.47 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	75.99 m³·mol⁻¹	ChemAxon
Polarizability	29.9 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

HMDB0258104

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8056431

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9880755

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (6R)-6-[(2-Chloro-4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylic acid (CFc000237628)

MOL for CFc000237628 ((6R)-6-[(2-Chloro-4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylic acid)

3D MOL for CFc000237628 ((6R)-6-[(2-Chloro-4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylic acid)

3D SDF for CFc000237628 ((6R)-6-[(2-Chloro-4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylic acid)

3D-SDF for CFc000237628 ((6R)-6-[(2-Chloro-4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylic acid)

PDB for CFc000237628 ((6R)-6-[(2-Chloro-4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylic acid)

3D PDB for CFc000237628 ((6R)-6-[(2-Chloro-4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylic acid)

SMILES for CFc000237628 ((6R)-6-[(2-Chloro-4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylic acid)

INCHI for CFc000237628 ((6R)-6-[(2-Chloro-4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylic acid)

Structure for CFc000237628 ((6R)-6-[(2-Chloro-4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylic acid)

3D Structure for CFc000237628 ((6R)-6-[(2-Chloro-4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylic acid)