4-chloro-3-[[(5R,6S,8R)-8-hydroxy-8-(hydroxymethyl)-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide

C23H23ClF3NO5S — CID 154959406

About 4-chloro-3-[[(5R,6S,8R)-8-hydroxy-8-(hydroxymethyl)-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide

4-chloro-3-[[(5R,6S,8R)-8-hydroxy-8-(hydroxymethyl)-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 154959406) has the molecular formula C23H23ClF3NO5S and a molecular weight of 517.95 g/mol. Its IUPAC name is 4-chloro-3-[[(5R,6S,8R)-8-hydroxy-8-(hydroxymethyl)-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

• Compound Name: 4-chloro-3-[[(5R,6S,8R)-8-hydroxy-8-(hydroxymethyl)-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
• PubChem CID: 154959406
• Molecular Formula: C23H23ClF3NO5S
• Molecular Weight: 517.95 g/mol
• Exact Mass: 517.09
• IUPAC Name: 4-chloro-3-[[(5R,6S,8R)-8-hydroxy-8-(hydroxymethyl)-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
• SMILES: C[C@H]1CC2CC(S(=O)(=O)c3cc(C(=O)Nc4cc(F)c(F)c(F)c4)ccc3Cl)C[C@H]1[C@@]2(O)CO
• InChI: InChI=1S/C23H23ClF3NO5S/c1-11-4-13-6-15(9-16(11)23(13,31)10-29)34(32,33)20-5-12(2-3-17(20)24)22(30)28-14-7-18(25)21(27)19(26)8-14/h2-3,5,7-8,11,13,15-16,29,31H,4,6,9-10H2,1H3,(H,28,30)/t11-,13?,15?,16+,23+/m0/s1
• InChIKey: FHSCAQSUXIZFBY-HWJXUFBMSA-N
• XLogP: 3.94
• TPSA: 103.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.95
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[(5R,6S,8R)-8-hydroxy-8-(hydroxymethyl)-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

The IUPAC name of 4-chloro-3-[[(5R,6S,8R)-8-hydroxy-8-(hydroxymethyl)-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (CID 154959406) is 4-chloro-3-[[(5R,6S,8R)-8-hydroxy-8-(hydroxymethyl)-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide.

What is the SMILES notation for 4-chloro-3-[[(5R,6S,8R)-8-hydroxy-8-(hydroxymethyl)-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

The canonical SMILES for 4-chloro-3-[[(5R,6S,8R)-8-hydroxy-8-(hydroxymethyl)-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide is C[C@H]1CC2CC(S(=O)(=O)c3cc(C(=O)Nc4cc(F)c(F)c(F)c4)ccc3Cl)C[C@H]1[C@@]2(O)CO.

What is the InChIKey of 4-chloro-3-[[(5R,6S,8R)-8-hydroxy-8-(hydroxymethyl)-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

The InChIKey is FHSCAQSUXIZFBY-HWJXUFBMSA-N. The full InChI is InChI=1S/C23H23ClF3NO5S/c1-11-4-13-6-15(9-16(11)23(13,31)10-29)34(32,33)20-5-12(2-3-17(20)24)22(30)28-14-7-18(25)21(27)19(26)8-14/h2-3,5,7-8,11,13,15-16,29,31H,4,6,9-10H2,1H3,(H,28,30)/t11-,13?,15?,16+,23+/m0/s1.

What are the key properties of 4-chloro-3-[[(5R,6S,8R)-8-hydroxy-8-(hydroxymethyl)-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

4-chloro-3-[[(5R,6S,8R)-8-hydroxy-8-(hydroxymethyl)-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 517.95 g/mol, XLogP of 3.94, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[[(5R,6S,8R)-8-hydroxy-8-(hydroxymethyl)-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 154959406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).