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

C21H17ClF2N2O3S — CID 167444879

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

3-[4-chloro-5-cyano-2-(3,3-difluorocyclobutyl)oxyanilino]sulfanyl-4-cyclopropylbenzoic acid (PubChem CID 167444879) has the molecular formula C21H17ClF2N2O3S and a molecular weight of 450.89 g/mol. Its IUPAC name is 3-[4-chloro-5-cyano-2-(3,3-difluorocyclobutyl)oxyanilino]sulfanyl-4-cyclopropylbenzoic acid.

Molecular Properties

• Compound Name: 3-[4-chloro-5-cyano-2-(3,3-difluorocyclobutyl)oxyanilino]sulfanyl-4-cyclopropylbenzoic acid
• PubChem CID: 167444879
• Molecular Formula: C21H17ClF2N2O3S
• Molecular Weight: 450.89 g/mol
• Exact Mass: 450.06
• IUPAC Name: 3-[4-chloro-5-cyano-2-(3,3-difluorocyclobutyl)oxyanilino]sulfanyl-4-cyclopropylbenzoic acid
• SMILES: N#Cc1cc(NSc2cc(C(=O)O)ccc2C2CC2)c(OC2CC(F)(F)C2)cc1Cl
• InChI: InChI=1S/C21H17ClF2N2O3S/c22-16-7-18(29-14-8-21(23,24)9-14)17(5-13(16)10-25)26-30-19-6-12(20(27)28)3-4-15(19)11-1-2-11/h3-7,11,14,26H,1-2,8-9H2,(H,27,28)
• InChIKey: IKBUTFAXEZYVRB-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 82.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.89
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-5-cyano-2-(3,3-difluorocyclobutyl)oxyanilino]sulfanyl-4-cyclopropylbenzoic acid?

The IUPAC name of 3-[4-chloro-5-cyano-2-(3,3-difluorocyclobutyl)oxyanilino]sulfanyl-4-cyclopropylbenzoic acid (CID 167444879) is 3-[4-chloro-5-cyano-2-(3,3-difluorocyclobutyl)oxyanilino]sulfanyl-4-cyclopropylbenzoic acid.

What is the SMILES notation for 3-[4-chloro-5-cyano-2-(3,3-difluorocyclobutyl)oxyanilino]sulfanyl-4-cyclopropylbenzoic acid?

The canonical SMILES for 3-[4-chloro-5-cyano-2-(3,3-difluorocyclobutyl)oxyanilino]sulfanyl-4-cyclopropylbenzoic acid is N#Cc1cc(NSc2cc(C(=O)O)ccc2C2CC2)c(OC2CC(F)(F)C2)cc1Cl.

What is the InChIKey of 3-[4-chloro-5-cyano-2-(3,3-difluorocyclobutyl)oxyanilino]sulfanyl-4-cyclopropylbenzoic acid?

The InChIKey is IKBUTFAXEZYVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF2N2O3S/c22-16-7-18(29-14-8-21(23,24)9-14)17(5-13(16)10-25)26-30-19-6-12(20(27)28)3-4-15(19)11-1-2-11/h3-7,11,14,26H,1-2,8-9H2,(H,27,28).

What are the key properties of 3-[4-chloro-5-cyano-2-(3,3-difluorocyclobutyl)oxyanilino]sulfanyl-4-cyclopropylbenzoic acid?

3-[4-chloro-5-cyano-2-(3,3-difluorocyclobutyl)oxyanilino]sulfanyl-4-cyclopropylbenzoic acid has a molecular weight of 450.89 g/mol, XLogP of 6.08, 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-(3,3-difluorocyclobutyl)oxyanilino]sulfanyl-4-cyclopropylbenzoic acid is sourced from PubChem (CID 167444879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).