4-chloro-N-(3,4-difluorophenyl)-3-[[(6S,8R)-8-hydroxy-8-[hydroxy-(4-methyl-2-pyridinyl)methyl]-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide

C29H29ClF2N2O5S — CID 166736091

About 4-chloro-N-(3,4-difluorophenyl)-3-[[(6S,8R)-8-hydroxy-8-[hydroxy-(4-methyl-2-pyridinyl)methyl]-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide

4-chloro-N-(3,4-difluorophenyl)-3-[[(6S,8R)-8-hydroxy-8-[hydroxy-(4-methyl-2-pyridinyl)methyl]-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide (PubChem CID 166736091) has the molecular formula C29H29ClF2N2O5S and a molecular weight of 591.08 g/mol. Its IUPAC name is 4-chloro-N-(3,4-difluorophenyl)-3-[[(6S,8R)-8-hydroxy-8-[hydroxy-(4-methyl-2-pyridinyl)methyl]-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-(3,4-difluorophenyl)-3-[[(6S,8R)-8-hydroxy-8-[hydroxy-(4-methyl-2-pyridinyl)methyl]-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide
• PubChem CID: 166736091
• Molecular Formula: C29H29ClF2N2O5S
• Molecular Weight: 591.08 g/mol
• Exact Mass: 590.15
• IUPAC Name: 4-chloro-N-(3,4-difluorophenyl)-3-[[(6S,8R)-8-hydroxy-8-[hydroxy-(4-methyl-2-pyridinyl)methyl]-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide
• SMILES: Cc1ccnc(C(O)[C@@]2(O)C3CC(S(=O)(=O)c4cc(C(=O)Nc5ccc(F)c(F)c5)ccc4Cl)CC2[C@@H](C)C3)c1
• InChI: InChI=1S/C29H29ClF2N2O5S/c1-15-7-8-33-25(9-15)27(35)29(37)18-10-16(2)21(29)14-20(12-18)40(38,39)26-11-17(3-5-22(26)30)28(36)34-19-4-6-23(31)24(32)13-19/h3-9,11,13,16,18,20-21,27,35,37H,10,12,14H2,1-2H3,(H,34,36)/t16-,18?,20?,21?,27?,29+/m0/s1
• InChIKey: XGKJEWUPHNDCLF-NCDJZHNKSA-N
• XLogP: 5.25
• TPSA: 116.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.08
LogP ≤ 5	5.25
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-[[(6S,8R)-8-hydroxy-8-[hydroxy-(4-methyl-2-pyridinyl)methyl]-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide?

The IUPAC name of 4-chloro-N-(3,4-difluorophenyl)-3-[[(6S,8R)-8-hydroxy-8-[hydroxy-(4-methyl-2-pyridinyl)methyl]-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide (CID 166736091) is 4-chloro-N-(3,4-difluorophenyl)-3-[[(6S,8R)-8-hydroxy-8-[hydroxy-(4-methyl-2-pyridinyl)methyl]-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide.

What is the SMILES notation for 4-chloro-N-(3,4-difluorophenyl)-3-[[(6S,8R)-8-hydroxy-8-[hydroxy-(4-methyl-2-pyridinyl)methyl]-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide?

The canonical SMILES for 4-chloro-N-(3,4-difluorophenyl)-3-[[(6S,8R)-8-hydroxy-8-[hydroxy-(4-methyl-2-pyridinyl)methyl]-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide is Cc1ccnc(C(O)[C@@]2(O)C3CC(S(=O)(=O)c4cc(C(=O)Nc5ccc(F)c(F)c5)ccc4Cl)CC2[C@@H](C)C3)c1.

What is the InChIKey of 4-chloro-N-(3,4-difluorophenyl)-3-[[(6S,8R)-8-hydroxy-8-[hydroxy-(4-methyl-2-pyridinyl)methyl]-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide?

The InChIKey is XGKJEWUPHNDCLF-NCDJZHNKSA-N. The full InChI is InChI=1S/C29H29ClF2N2O5S/c1-15-7-8-33-25(9-15)27(35)29(37)18-10-16(2)21(29)14-20(12-18)40(38,39)26-11-17(3-5-22(26)30)28(36)34-19-4-6-23(31)24(32)13-19/h3-9,11,13,16,18,20-21,27,35,37H,10,12,14H2,1-2H3,(H,34,36)/t16-,18?,20?,21?,27?,29+/m0/s1.

What are the key properties of 4-chloro-N-(3,4-difluorophenyl)-3-[[(6S,8R)-8-hydroxy-8-[hydroxy-(4-methyl-2-pyridinyl)methyl]-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide?

4-chloro-N-(3,4-difluorophenyl)-3-[[(6S,8R)-8-hydroxy-8-[hydroxy-(4-methyl-2-pyridinyl)methyl]-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide has a molecular weight of 591.08 g/mol, XLogP of 5.25, 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-[[(6S,8R)-8-hydroxy-8-[hydroxy-(4-methyl-2-pyridinyl)methyl]-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide is sourced from PubChem (CID 166736091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).