3-[5-cyano-2-(3-fluorophenyl)anilino]sulfanyl-4-cyclopropylbenzoic acid

C23H17FN2O2S — CID 155279894

IUPAC3-[5-cyano-2-(3-fluorophenyl)anilino]sulfanyl-4-cyclopropylbenzoic acid
SMILESN#Cc1ccc(-c2cccc(F)c2)c(NSc2cc(C(=O)O)ccc2C2CC2)c1
InChIInChI=1S/C23H17FN2O2S/c24-18-3-1-2-16(11-18)19-8-4-14(13-25)10-21(19)26-29-22-12-17(23(27)28)7-9-20(22)15-5-6-15/h1-4,7-12,15,26H,5-6H2,(H,27,28)
InChIKeyUECFHPBEEHYQLP-UHFFFAOYSA-N
MW404.47 g/mol
LogP6.06
Rot. Bonds6

About 3-[5-cyano-2-(3-fluorophenyl)anilino]sulfanyl-4-cyclopropylbenzoic acid

3-[5-cyano-2-(3-fluorophenyl)anilino]sulfanyl-4-cyclopropylbenzoic acid (PubChem CID 155279894) has the molecular formula C23H17FN2O2S and a molecular weight of 404.47 g/mol. Its IUPAC name is 3-[5-cyano-2-(3-fluorophenyl)anilino]sulfanyl-4-cyclopropylbenzoic acid.

Molecular Properties

Compound Name3-[5-cyano-2-(3-fluorophenyl)anilino]sulfanyl-4-cyclopropylbenzoic acid
PubChem CID155279894
Molecular FormulaC23H17FN2O2S
Molecular Weight404.47 g/mol
Exact Mass404.10
IUPAC Name3-[5-cyano-2-(3-fluorophenyl)anilino]sulfanyl-4-cyclopropylbenzoic acid
SMILESN#Cc1ccc(-c2cccc(F)c2)c(NSc2cc(C(=O)O)ccc2C2CC2)c1
InChIInChI=1S/C23H17FN2O2S/c24-18-3-1-2-16(11-18)19-8-4-14(13-25)10-21(19)26-29-22-12-17(23(27)28)7-9-20(22)15-5-6-15/h1-4,7-12,15,26H,5-6H2,(H,27,28)
InChIKeyUECFHPBEEHYQLP-UHFFFAOYSA-N
XLogP6.06
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.47
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[5-cyano-2-(3-fluorophenyl)anilino]sulfanyl-4-cyclopropylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[5-cyano-2-(1,3-thiazol-4-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid
CID 155279901
3-(5-cyano-2-pyridin-2-ylanilino)sulfanyl-4-cyclobutylbenzoic acid
CID 155280022
3-[4-chloro-2-(5-chlorothiophen-2-yl)-5-cyanoanilino]sulfanyl-4-cyclopropylbenzoic acid
CID 155280036
3-[5-cyano-2-(5-fluorothiophen-2-yl)anilino]sulfanyl-4-ethylbenzoic acid
CID 155279904
3-(4-chloro-5-cyano-2-methylperoxyanilino)sulfanyl-4-cyclopropylbenzoic acid
CID 167445070
4-ethyl-3-[2-(3-fluorophenyl)-5-methylsulfinylanilino]sulfanylbenzoic acid
CID 155279870
3-[4-chloro-5-cyano-2-(cyclopentylmethoxy)anilino]sulfanyl-4-cyclopropylbenzoic acid
CID 167444828
3-[4-chloro-5-cyano-2-(1-cyclobutylethoxy)anilino]sulfanyl-4-cyclopropylbenzoic acid
CID 167444990
3-[[4-chloro-5-cyano-2-(3-fluorophenyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid
CID 167595240
3-[4-chloro-5-cyano-2-[(1-methoxycyclobutyl)methoxy]anilino]sulfanyl-4-cyclopropylbenzoic acid
CID 167445056
3-[[5-cyano-2-(5-cyanothiophen-2-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid
CID 155271348
3-[2-(5-chlorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid
CID 155279907

Frequently Asked Questions

What is the IUPAC name of 3-[5-cyano-2-(3-fluorophenyl)anilino]sulfanyl-4-cyclopropylbenzoic acid?
The IUPAC name of 3-[5-cyano-2-(3-fluorophenyl)anilino]sulfanyl-4-cyclopropylbenzoic acid (CID 155279894) is 3-[5-cyano-2-(3-fluorophenyl)anilino]sulfanyl-4-cyclopropylbenzoic acid.
What is the SMILES notation for 3-[5-cyano-2-(3-fluorophenyl)anilino]sulfanyl-4-cyclopropylbenzoic acid?
The canonical SMILES for 3-[5-cyano-2-(3-fluorophenyl)anilino]sulfanyl-4-cyclopropylbenzoic acid is N#Cc1ccc(-c2cccc(F)c2)c(NSc2cc(C(=O)O)ccc2C2CC2)c1.
What is the InChIKey of 3-[5-cyano-2-(3-fluorophenyl)anilino]sulfanyl-4-cyclopropylbenzoic acid?
The InChIKey is UECFHPBEEHYQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN2O2S/c24-18-3-1-2-16(11-18)19-8-4-14(13-25)10-21(19)26-29-22-12-17(23(27)28)7-9-20(22)15-5-6-15/h1-4,7-12,15,26H,5-6H2,(H,27,28).
What are the key properties of 3-[5-cyano-2-(3-fluorophenyl)anilino]sulfanyl-4-cyclopropylbenzoic acid?
3-[5-cyano-2-(3-fluorophenyl)anilino]sulfanyl-4-cyclopropylbenzoic acid has a molecular weight of 404.47 g/mol, XLogP of 6.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-cyano-2-(3-fluorophenyl)anilino]sulfanyl-4-cyclopropylbenzoic acid is sourced from PubChem (CID 155279894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).