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

C22H19ClF2N2O3S — CID 167444849

IUPAC3-[4-chloro-5-cyano-2-[(3,3-difluorocyclobutyl)methoxy]anilino]sulfanyl-4-cyclopropylbenzoic acid
SMILESN#Cc1cc(NSc2cc(C(=O)O)ccc2C2CC2)c(OCC2CC(F)(F)C2)cc1Cl
InChIInChI=1S/C22H19ClF2N2O3S/c23-17-7-19(30-11-12-8-22(24,25)9-12)18(5-15(17)10-26)27-31-20-6-14(21(28)29)3-4-16(20)13-1-2-13/h3-7,12-13,27H,1-2,8-9,11H2,(H,28,29)
InChIKeyKKSKMMIQGQSGEH-UHFFFAOYSA-N
MW464.92 g/mol
LogP6.33
Rot. Bonds8

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

3-[4-chloro-5-cyano-2-[(3,3-difluorocyclobutyl)methoxy]anilino]sulfanyl-4-cyclopropylbenzoic acid (PubChem CID 167444849) has the molecular formula C22H19ClF2N2O3S and a molecular weight of 464.92 g/mol. Its IUPAC name is 3-[4-chloro-5-cyano-2-[(3,3-difluorocyclobutyl)methoxy]anilino]sulfanyl-4-cyclopropylbenzoic acid.

Molecular Properties

Compound Name3-[4-chloro-5-cyano-2-[(3,3-difluorocyclobutyl)methoxy]anilino]sulfanyl-4-cyclopropylbenzoic acid
PubChem CID167444849
Molecular FormulaC22H19ClF2N2O3S
Molecular Weight464.92 g/mol
Exact Mass464.08
IUPAC Name3-[4-chloro-5-cyano-2-[(3,3-difluorocyclobutyl)methoxy]anilino]sulfanyl-4-cyclopropylbenzoic acid
SMILESN#Cc1cc(NSc2cc(C(=O)O)ccc2C2CC2)c(OCC2CC(F)(F)C2)cc1Cl
InChIInChI=1S/C22H19ClF2N2O3S/c23-17-7-19(30-11-12-8-22(24,25)9-12)18(5-15(17)10-26)27-31-20-6-14(21(28)29)3-4-16(20)13-1-2-13/h3-7,12-13,27H,1-2,8-9,11H2,(H,28,29)
InChIKeyKKSKMMIQGQSGEH-UHFFFAOYSA-N
XLogP6.33
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.92
LogP ≤ 56.33
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-[(3,3-difluorocyclobutyl)methoxy]anilino]sulfanyl-4-cyclopropylbenzoic acid?
The IUPAC name of 3-[4-chloro-5-cyano-2-[(3,3-difluorocyclobutyl)methoxy]anilino]sulfanyl-4-cyclopropylbenzoic acid (CID 167444849) is 3-[4-chloro-5-cyano-2-[(3,3-difluorocyclobutyl)methoxy]anilino]sulfanyl-4-cyclopropylbenzoic acid.
What is the SMILES notation for 3-[4-chloro-5-cyano-2-[(3,3-difluorocyclobutyl)methoxy]anilino]sulfanyl-4-cyclopropylbenzoic acid?
The canonical SMILES for 3-[4-chloro-5-cyano-2-[(3,3-difluorocyclobutyl)methoxy]anilino]sulfanyl-4-cyclopropylbenzoic acid is N#Cc1cc(NSc2cc(C(=O)O)ccc2C2CC2)c(OCC2CC(F)(F)C2)cc1Cl.
What is the InChIKey of 3-[4-chloro-5-cyano-2-[(3,3-difluorocyclobutyl)methoxy]anilino]sulfanyl-4-cyclopropylbenzoic acid?
The InChIKey is KKSKMMIQGQSGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF2N2O3S/c23-17-7-19(30-11-12-8-22(24,25)9-12)18(5-15(17)10-26)27-31-20-6-14(21(28)29)3-4-16(20)13-1-2-13/h3-7,12-13,27H,1-2,8-9,11H2,(H,28,29).
What are the key properties of 3-[4-chloro-5-cyano-2-[(3,3-difluorocyclobutyl)methoxy]anilino]sulfanyl-4-cyclopropylbenzoic acid?
3-[4-chloro-5-cyano-2-[(3,3-difluorocyclobutyl)methoxy]anilino]sulfanyl-4-cyclopropylbenzoic acid has a molecular weight of 464.92 g/mol, XLogP of 6.33, 8 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)methoxy]anilino]sulfanyl-4-cyclopropylbenzoic acid is sourced from PubChem (CID 167444849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).