4-chloro-3-[[(5S)-8-hydroxy-8-(2-methylsulfonylethyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide

C24H25ClF3NO6S2 — CID 148607380

About 4-chloro-3-[[(5S)-8-hydroxy-8-(2-methylsulfonylethyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide

4-chloro-3-[[(5S)-8-hydroxy-8-(2-methylsulfonylethyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 148607380) has the molecular formula C24H25ClF3NO6S2 and a molecular weight of 580.05 g/mol. Its IUPAC name is 4-chloro-3-[[(5S)-8-hydroxy-8-(2-methylsulfonylethyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

• Compound Name: 4-chloro-3-[[(5S)-8-hydroxy-8-(2-methylsulfonylethyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
• PubChem CID: 148607380
• Molecular Formula: C24H25ClF3NO6S2
• Molecular Weight: 580.05 g/mol
• Exact Mass: 579.08
• IUPAC Name: 4-chloro-3-[[(5S)-8-hydroxy-8-(2-methylsulfonylethyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
• SMILES: CS(=O)(=O)CCC1(O)C2CC[C@H]1CC(S(=O)(=O)c1cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc1Cl)C2
• InChI: InChI=1S/C24H25ClF3NO6S2/c1-36(32,33)7-6-24(31)14-3-4-15(24)10-17(9-14)37(34,35)21-8-13(2-5-18(21)25)23(30)29-16-11-19(26)22(28)20(27)12-16/h2,5,8,11-12,14-15,17,31H,3-4,6-7,9-10H2,1H3,(H,29,30)/t14-,15?,17?,24?/m0/s1
• InChIKey: NDRUMFTZUFKEIC-FGKJPSRXSA-N
• XLogP: 4.14
• TPSA: 117.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.05
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[[(5S)-8-hydroxy-8-(2-methylsulfonylethyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

The IUPAC name of 4-chloro-3-[[(5S)-8-hydroxy-8-(2-methylsulfonylethyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (CID 148607380) is 4-chloro-3-[[(5S)-8-hydroxy-8-(2-methylsulfonylethyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide.

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

The canonical SMILES for 4-chloro-3-[[(5S)-8-hydroxy-8-(2-methylsulfonylethyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide is CS(=O)(=O)CCC1(O)C2CC[C@H]1CC(S(=O)(=O)c1cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc1Cl)C2.

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

The InChIKey is NDRUMFTZUFKEIC-FGKJPSRXSA-N. The full InChI is InChI=1S/C24H25ClF3NO6S2/c1-36(32,33)7-6-24(31)14-3-4-15(24)10-17(9-14)37(34,35)21-8-13(2-5-18(21)25)23(30)29-16-11-19(26)22(28)20(27)12-16/h2,5,8,11-12,14-15,17,31H,3-4,6-7,9-10H2,1H3,(H,29,30)/t14-,15?,17?,24?/m0/s1.

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

4-chloro-3-[[(5S)-8-hydroxy-8-(2-methylsulfonylethyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 580.05 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[[(5S)-8-hydroxy-8-(2-methylsulfonylethyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 148607380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).