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

C22H20ClFN2O3S — CID 167444826

IUPAC3-[4-chloro-5-cyano-2-(2-fluorocyclopentyl)oxyanilino]sulfanyl-4-cyclopropylbenzoic acid
SMILESN#Cc1cc(NSc2cc(C(=O)O)ccc2C2CC2)c(OC2CCCC2F)cc1Cl
InChIInChI=1S/C22H20ClFN2O3S/c23-16-10-20(29-19-3-1-2-17(19)24)18(8-14(16)11-25)26-30-21-9-13(22(27)28)6-7-15(21)12-4-5-12/h6-10,12,17,19,26H,1-5H2,(H,27,28)
InChIKeyUYGCYSXHPLEART-UHFFFAOYSA-N
MW446.93 g/mol
LogP6.18
Rot. Bonds7

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

3-[4-chloro-5-cyano-2-(2-fluorocyclopentyl)oxyanilino]sulfanyl-4-cyclopropylbenzoic acid (PubChem CID 167444826) has the molecular formula C22H20ClFN2O3S and a molecular weight of 446.93 g/mol. Its IUPAC name is 3-[4-chloro-5-cyano-2-(2-fluorocyclopentyl)oxyanilino]sulfanyl-4-cyclopropylbenzoic acid.

Molecular Properties

Compound Name3-[4-chloro-5-cyano-2-(2-fluorocyclopentyl)oxyanilino]sulfanyl-4-cyclopropylbenzoic acid
PubChem CID167444826
Molecular FormulaC22H20ClFN2O3S
Molecular Weight446.93 g/mol
Exact Mass446.09
IUPAC Name3-[4-chloro-5-cyano-2-(2-fluorocyclopentyl)oxyanilino]sulfanyl-4-cyclopropylbenzoic acid
SMILESN#Cc1cc(NSc2cc(C(=O)O)ccc2C2CC2)c(OC2CCCC2F)cc1Cl
InChIInChI=1S/C22H20ClFN2O3S/c23-16-10-20(29-19-3-1-2-17(19)24)18(8-14(16)11-25)26-30-21-9-13(22(27)28)6-7-15(21)12-4-5-12/h6-10,12,17,19,26H,1-5H2,(H,27,28)
InChIKeyUYGCYSXHPLEART-UHFFFAOYSA-N
XLogP6.18
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.93
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-5-cyano-2-(2-fluorocyclopentyl)oxyanilino]sulfanyl-4-cyclopropylbenzoic acid?
The IUPAC name of 3-[4-chloro-5-cyano-2-(2-fluorocyclopentyl)oxyanilino]sulfanyl-4-cyclopropylbenzoic acid (CID 167444826) is 3-[4-chloro-5-cyano-2-(2-fluorocyclopentyl)oxyanilino]sulfanyl-4-cyclopropylbenzoic acid.
What is the SMILES notation for 3-[4-chloro-5-cyano-2-(2-fluorocyclopentyl)oxyanilino]sulfanyl-4-cyclopropylbenzoic acid?
The canonical SMILES for 3-[4-chloro-5-cyano-2-(2-fluorocyclopentyl)oxyanilino]sulfanyl-4-cyclopropylbenzoic acid is N#Cc1cc(NSc2cc(C(=O)O)ccc2C2CC2)c(OC2CCCC2F)cc1Cl.
What is the InChIKey of 3-[4-chloro-5-cyano-2-(2-fluorocyclopentyl)oxyanilino]sulfanyl-4-cyclopropylbenzoic acid?
The InChIKey is UYGCYSXHPLEART-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN2O3S/c23-16-10-20(29-19-3-1-2-17(19)24)18(8-14(16)11-25)26-30-21-9-13(22(27)28)6-7-15(21)12-4-5-12/h6-10,12,17,19,26H,1-5H2,(H,27,28).
What are the key properties of 3-[4-chloro-5-cyano-2-(2-fluorocyclopentyl)oxyanilino]sulfanyl-4-cyclopropylbenzoic acid?
3-[4-chloro-5-cyano-2-(2-fluorocyclopentyl)oxyanilino]sulfanyl-4-cyclopropylbenzoic acid has a molecular weight of 446.93 g/mol, XLogP of 6.18, 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-fluorocyclopentyl)oxyanilino]sulfanyl-4-cyclopropylbenzoic acid is sourced from PubChem (CID 167444826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).