ChemFOnt: Showing chemical card for 4-[2-[(1R)-1-(N-(4-Chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]butanoic acid (CFc000228843)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:55:04 UTC

Chemfont ID

CFc000228843

Molecule Identification

Common Name

4-[2-[(1R)-1-(N-(4-Chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]butanoic acid

Definition

SCHEMBL22694951 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 SCHEMBL22694951.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-[2-[(1R)-1-(N-(4-Chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]butanoate	Generator
4-[2-[(1R)-1-(N-(4-Chlorophenyl)sulphonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]butanoate	Generator
4-[2-[(1R)-1-(N-(4-Chlorophenyl)sulphonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]butanoic acid	Generator

Chemical Formula

C₂₄H₂₁ClF₃NO₄S

Average Molecular Weight

511.94

Monoisotopic Molecular Weight

511.0831915

IUPAC Name

4-(2-{1-[N-(2,5-difluorophenyl)4-chlorobenzenesulfonamido]ethyl}-5-fluorophenyl)butanoic acid

Traditional Name

4-(2-{1-[N-(2,5-difluorophenyl)4-chlorobenzenesulfonamido]ethyl}-5-fluorophenyl)butanoic acid

CAS Registry Number

Not Available

SMILES

CC(N(C1=C(F)C=CC(F)=C1)S(=O)(=O)C1=CC=C(Cl)C=C1)C1=C(CCCC(O)=O)C=C(F)C=C1

InChI Identifier

InChI=1S/C24H21ClF3NO4S/c1-15(21-11-7-18(26)13-16(21)3-2-4-24(30)31)29(23-14-19(27)8-12-22(23)28)34(32,33)20-9-5-17(25)6-10-20/h5-15H,2-4H2,1H3,(H,30,31)

InChI Key

IZAOBRWCUGOKNH-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

Benzenesulfonamide
Sulfanilide
Benzenesulfonyl group
Chlorobenzene
Fluorobenzene
Halobenzene
Aryl chloride
Aryl fluoride
Aryl halide
Organosulfonic acid amide
Aminosulfonyl compound
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organohalogen compound
Organochloride
Organofluoride
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	0.00097 g/L	ALOGPS
logP	4.81	ALOGPS
logP	6.38	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	3.56	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	74.68 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	122.78 m³·mol⁻¹	ChemAxon
Polarizability	47.61 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0249309

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

19689487

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23401859

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-[2-[(1R)-1-(N-(4-Chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]butanoic acid (CFc000228843)

MOL for CFc000228843 (4-[2-[(1R)-1-(N-(4-Chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]butanoic acid)

3D MOL for CFc000228843 (4-[2-[(1R)-1-(N-(4-Chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]butanoic acid)

3D SDF for CFc000228843 (4-[2-[(1R)-1-(N-(4-Chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]butanoic acid)

3D-SDF for CFc000228843 (4-[2-[(1R)-1-(N-(4-Chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]butanoic acid)

PDB for CFc000228843 (4-[2-[(1R)-1-(N-(4-Chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]butanoic acid)

3D PDB for CFc000228843 (4-[2-[(1R)-1-(N-(4-Chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]butanoic acid)

SMILES for CFc000228843 (4-[2-[(1R)-1-(N-(4-Chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]butanoic acid)

INCHI for CFc000228843 (4-[2-[(1R)-1-(N-(4-Chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]butanoic acid)

Structure for CFc000228843 (4-[2-[(1R)-1-(N-(4-Chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]butanoic acid)

3D Structure for CFc000228843 (4-[2-[(1R)-1-(N-(4-Chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]butanoic acid)