4-chloro-N-(3,4-difluorophenyl)-3-[[8-[(S)-(5-fluoro-2-pyridinyl)-hydroxymethyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide

C27H24ClF3N2O5S — CID 163621604

About 4-chloro-N-(3,4-difluorophenyl)-3-[[8-[(S)-(5-fluoro-2-pyridinyl)-hydroxymethyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide

4-chloro-N-(3,4-difluorophenyl)-3-[[8-[(S)-(5-fluoro-2-pyridinyl)-hydroxymethyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide (PubChem CID 163621604) has the molecular formula C27H24ClF3N2O5S and a molecular weight of 581.01 g/mol. Its IUPAC name is 4-chloro-N-(3,4-difluorophenyl)-3-[[8-[(S)-(5-fluoro-2-pyridinyl)-hydroxymethyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-(3,4-difluorophenyl)-3-[[8-[(S)-(5-fluoro-2-pyridinyl)-hydroxymethyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide
• PubChem CID: 163621604
• Molecular Formula: C27H24ClF3N2O5S
• Molecular Weight: 581.01 g/mol
• Exact Mass: 580.10
• IUPAC Name: 4-chloro-N-(3,4-difluorophenyl)-3-[[8-[(S)-(5-fluoro-2-pyridinyl)-hydroxymethyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide
• SMILES: O=C(Nc1ccc(F)c(F)c1)c1ccc(Cl)c(S(=O)(=O)C2CC3CCC(C2)C3(O)[C@@H](O)c2ccc(F)cn2)c1
• InChI: InChI=1S/C27H24ClF3N2O5S/c28-20-6-1-14(26(35)33-18-5-7-21(30)22(31)12-18)9-24(20)39(37,38)19-10-15-2-3-16(11-19)27(15,36)25(34)23-8-4-17(29)13-32-23/h1,4-9,12-13,15-16,19,25,34,36H,2-3,10-11H2,(H,33,35)/t15?,16?,19?,25-,27?/m0/s1
• InChIKey: HOOSFSWENNWKIM-WCVRIAPGSA-N
• XLogP: 4.83
• TPSA: 116.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.01
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3,4-difluorophenyl)-3-[[8-[(S)-(5-fluoro-2-pyridinyl)-hydroxymethyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide?

The IUPAC name of 4-chloro-N-(3,4-difluorophenyl)-3-[[8-[(S)-(5-fluoro-2-pyridinyl)-hydroxymethyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide (CID 163621604) is 4-chloro-N-(3,4-difluorophenyl)-3-[[8-[(S)-(5-fluoro-2-pyridinyl)-hydroxymethyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide.

What is the SMILES notation for 4-chloro-N-(3,4-difluorophenyl)-3-[[8-[(S)-(5-fluoro-2-pyridinyl)-hydroxymethyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide?

The canonical SMILES for 4-chloro-N-(3,4-difluorophenyl)-3-[[8-[(S)-(5-fluoro-2-pyridinyl)-hydroxymethyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide is O=C(Nc1ccc(F)c(F)c1)c1ccc(Cl)c(S(=O)(=O)C2CC3CCC(C2)C3(O)[C@@H](O)c2ccc(F)cn2)c1.

What is the InChIKey of 4-chloro-N-(3,4-difluorophenyl)-3-[[8-[(S)-(5-fluoro-2-pyridinyl)-hydroxymethyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide?

The InChIKey is HOOSFSWENNWKIM-WCVRIAPGSA-N. The full InChI is InChI=1S/C27H24ClF3N2O5S/c28-20-6-1-14(26(35)33-18-5-7-21(30)22(31)12-18)9-24(20)39(37,38)19-10-15-2-3-16(11-19)27(15,36)25(34)23-8-4-17(29)13-32-23/h1,4-9,12-13,15-16,19,25,34,36H,2-3,10-11H2,(H,33,35)/t15?,16?,19?,25-,27?/m0/s1.

What are the key properties of 4-chloro-N-(3,4-difluorophenyl)-3-[[8-[(S)-(5-fluoro-2-pyridinyl)-hydroxymethyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide?

4-chloro-N-(3,4-difluorophenyl)-3-[[8-[(S)-(5-fluoro-2-pyridinyl)-hydroxymethyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide has a molecular weight of 581.01 g/mol, XLogP of 4.83, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-(3,4-difluorophenyl)-3-[[8-[(S)-(5-fluoro-2-pyridinyl)-hydroxymethyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide is sourced from PubChem (CID 163621604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).