4-chloro-N-(3,4-difluorophenyl)-3-[[8-[2-(3-fluoro-2-pyridinyl)-1,2-dihydroxyethyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide

C28H26ClF3N2O6S — CID 142538145

About 4-chloro-N-(3,4-difluorophenyl)-3-[[8-[2-(3-fluoro-2-pyridinyl)-1,2-dihydroxyethyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide

4-chloro-N-(3,4-difluorophenyl)-3-[[8-[2-(3-fluoro-2-pyridinyl)-1,2-dihydroxyethyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide (PubChem CID 142538145) has the molecular formula C28H26ClF3N2O6S and a molecular weight of 611.04 g/mol. Its IUPAC name is 4-chloro-N-(3,4-difluorophenyl)-3-[[8-[2-(3-fluoro-2-pyridinyl)-1,2-dihydroxyethyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-(3,4-difluorophenyl)-3-[[8-[2-(3-fluoro-2-pyridinyl)-1,2-dihydroxyethyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide
• PubChem CID: 142538145
• Molecular Formula: C28H26ClF3N2O6S
• Molecular Weight: 611.04 g/mol
• Exact Mass: 610.12
• IUPAC Name: 4-chloro-N-(3,4-difluorophenyl)-3-[[8-[2-(3-fluoro-2-pyridinyl)-1,2-dihydroxyethyl]-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(O)C(O)c2ncccc2F)c1
• InChI: InChI=1S/C28H26ClF3N2O6S/c29-19-7-3-14(27(37)34-17-6-8-20(30)22(32)13-17)10-23(19)41(39,40)18-11-15-4-5-16(12-18)28(15,38)26(36)25(35)24-21(31)2-1-9-33-24/h1-3,6-10,13,15-16,18,25-26,35-36,38H,4-5,11-12H2,(H,34,37)
• InChIKey: DXXIZEAXCPGXQM-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 136.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.04
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3,4-difluorophenyl)-3-[[8-[2-(3-fluoro-2-pyridinyl)-1,2-dihydroxyethyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide?

The IUPAC name of 4-chloro-N-(3,4-difluorophenyl)-3-[[8-[2-(3-fluoro-2-pyridinyl)-1,2-dihydroxyethyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide (CID 142538145) is 4-chloro-N-(3,4-difluorophenyl)-3-[[8-[2-(3-fluoro-2-pyridinyl)-1,2-dihydroxyethyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide.

What is the SMILES notation for 4-chloro-N-(3,4-difluorophenyl)-3-[[8-[2-(3-fluoro-2-pyridinyl)-1,2-dihydroxyethyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide?

The canonical SMILES for 4-chloro-N-(3,4-difluorophenyl)-3-[[8-[2-(3-fluoro-2-pyridinyl)-1,2-dihydroxyethyl]-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(O)C(O)c2ncccc2F)c1.

What is the InChIKey of 4-chloro-N-(3,4-difluorophenyl)-3-[[8-[2-(3-fluoro-2-pyridinyl)-1,2-dihydroxyethyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide?

The InChIKey is DXXIZEAXCPGXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF3N2O6S/c29-19-7-3-14(27(37)34-17-6-8-20(30)22(32)13-17)10-23(19)41(39,40)18-11-15-4-5-16(12-18)28(15,38)26(36)25(35)24-21(31)2-1-9-33-24/h1-3,6-10,13,15-16,18,25-26,35-36,38H,4-5,11-12H2,(H,34,37).

What are the key properties of 4-chloro-N-(3,4-difluorophenyl)-3-[[8-[2-(3-fluoro-2-pyridinyl)-1,2-dihydroxyethyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide?

4-chloro-N-(3,4-difluorophenyl)-3-[[8-[2-(3-fluoro-2-pyridinyl)-1,2-dihydroxyethyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide has a molecular weight of 611.04 g/mol, XLogP of 4.19, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-(3,4-difluorophenyl)-3-[[8-[2-(3-fluoro-2-pyridinyl)-1,2-dihydroxyethyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide is sourced from PubChem (CID 142538145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).