3-[4-chloro-5-cyano-2-(2,2-difluorocyclopentyl)oxyanilino]sulfanyl-4-cyclopropylbenzoic acid

C22H19ClF2N2O3S — CID 167444825

IUPAC3-[4-chloro-5-cyano-2-(2,2-difluorocyclopentyl)oxyanilino]sulfanyl-4-cyclopropylbenzoic acid
SMILESN#Cc1cc(NSc2cc(C(=O)O)ccc2C2CC2)c(OC2CCCC2(F)F)cc1Cl
InChIInChI=1S/C22H19ClF2N2O3S/c23-16-10-18(30-20-2-1-7-22(20,24)25)17(8-14(16)11-26)27-31-19-9-13(21(28)29)5-6-15(19)12-3-4-12/h5-6,8-10,12,20,27H,1-4,7H2,(H,28,29)
InChIKeyLOEZPTPIXFLBDT-UHFFFAOYSA-N
MW464.92 g/mol
LogP6.47
Rot. Bonds7

About 3-[4-chloro-5-cyano-2-(2,2-difluorocyclopentyl)oxyanilino]sulfanyl-4-cyclopropylbenzoic acid

3-[4-chloro-5-cyano-2-(2,2-difluorocyclopentyl)oxyanilino]sulfanyl-4-cyclopropylbenzoic acid (PubChem CID 167444825) has the molecular formula C22H19ClF2N2O3S and a molecular weight of 464.92 g/mol. Its IUPAC name is 3-[4-chloro-5-cyano-2-(2,2-difluorocyclopentyl)oxyanilino]sulfanyl-4-cyclopropylbenzoic acid.

Molecular Properties

Compound Name3-[4-chloro-5-cyano-2-(2,2-difluorocyclopentyl)oxyanilino]sulfanyl-4-cyclopropylbenzoic acid
PubChem CID167444825
Molecular FormulaC22H19ClF2N2O3S
Molecular Weight464.92 g/mol
Exact Mass464.08
IUPAC Name3-[4-chloro-5-cyano-2-(2,2-difluorocyclopentyl)oxyanilino]sulfanyl-4-cyclopropylbenzoic acid
SMILESN#Cc1cc(NSc2cc(C(=O)O)ccc2C2CC2)c(OC2CCCC2(F)F)cc1Cl
InChIInChI=1S/C22H19ClF2N2O3S/c23-16-10-18(30-20-2-1-7-22(20,24)25)17(8-14(16)11-26)27-31-19-9-13(21(28)29)5-6-15(19)12-3-4-12/h5-6,8-10,12,20,27H,1-4,7H2,(H,28,29)
InChIKeyLOEZPTPIXFLBDT-UHFFFAOYSA-N
XLogP6.47
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.92
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[4-chloro-5-cyano-2-(2,2-difluorocyclopentyl)oxyanilino]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

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-5-cyano-2-(2,2-difluorocyclopentyl)oxyanilino]sulfanyl-4-cyclopropylbenzoic acid?
The IUPAC name of 3-[4-chloro-5-cyano-2-(2,2-difluorocyclopentyl)oxyanilino]sulfanyl-4-cyclopropylbenzoic acid (CID 167444825) is 3-[4-chloro-5-cyano-2-(2,2-difluorocyclopentyl)oxyanilino]sulfanyl-4-cyclopropylbenzoic acid.
What is the SMILES notation for 3-[4-chloro-5-cyano-2-(2,2-difluorocyclopentyl)oxyanilino]sulfanyl-4-cyclopropylbenzoic acid?
The canonical SMILES for 3-[4-chloro-5-cyano-2-(2,2-difluorocyclopentyl)oxyanilino]sulfanyl-4-cyclopropylbenzoic acid is N#Cc1cc(NSc2cc(C(=O)O)ccc2C2CC2)c(OC2CCCC2(F)F)cc1Cl.
What is the InChIKey of 3-[4-chloro-5-cyano-2-(2,2-difluorocyclopentyl)oxyanilino]sulfanyl-4-cyclopropylbenzoic acid?
The InChIKey is LOEZPTPIXFLBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF2N2O3S/c23-16-10-18(30-20-2-1-7-22(20,24)25)17(8-14(16)11-26)27-31-19-9-13(21(28)29)5-6-15(19)12-3-4-12/h5-6,8-10,12,20,27H,1-4,7H2,(H,28,29).
What are the key properties of 3-[4-chloro-5-cyano-2-(2,2-difluorocyclopentyl)oxyanilino]sulfanyl-4-cyclopropylbenzoic acid?
3-[4-chloro-5-cyano-2-(2,2-difluorocyclopentyl)oxyanilino]sulfanyl-4-cyclopropylbenzoic acid has a molecular weight of 464.92 g/mol, XLogP of 6.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-5-cyano-2-(2,2-difluorocyclopentyl)oxyanilino]sulfanyl-4-cyclopropylbenzoic acid is sourced from PubChem (CID 167444825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).