4-chloro-3-[[(1S,5R)-8-(1,2-dihydroxypropyl)-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide

C24H25ClF3NO6S — CID 170079595

About 4-chloro-3-[[(1S,5R)-8-(1,2-dihydroxypropyl)-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide

4-chloro-3-[[(1S,5R)-8-(1,2-dihydroxypropyl)-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 170079595) has the molecular formula C24H25ClF3NO6S and a molecular weight of 547.98 g/mol. Its IUPAC name is 4-chloro-3-[[(1S,5R)-8-(1,2-dihydroxypropyl)-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

• Compound Name: 4-chloro-3-[[(1S,5R)-8-(1,2-dihydroxypropyl)-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
• PubChem CID: 170079595
• Molecular Formula: C24H25ClF3NO6S
• Molecular Weight: 547.98 g/mol
• Exact Mass: 547.10
• IUPAC Name: 4-chloro-3-[[(1S,5R)-8-(1,2-dihydroxypropyl)-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
• SMILES: CC(O)C(O)C1(O)[C@@H]2CC[C@H]1CC(S(=O)(=O)c1cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc1Cl)C2
• InChI: InChI=1S/C24H25ClF3NO6S/c1-11(30)22(31)24(33)13-3-4-14(24)8-16(7-13)36(34,35)20-6-12(2-5-17(20)25)23(32)29-15-9-18(26)21(28)19(27)10-15/h2,5-6,9-11,13-14,16,22,30-31,33H,3-4,7-8H2,1H3,(H,29,32)/t11?,13-,14+,16?,22?,24?
• InChIKey: PIHJTNIFMWVSLF-JOHPMBERSA-N
• XLogP: 3.44
• TPSA: 123.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.98
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	4
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-[[(1S,5R)-8-(1,2-dihydroxypropyl)-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

The IUPAC name of 4-chloro-3-[[(1S,5R)-8-(1,2-dihydroxypropyl)-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (CID 170079595) is 4-chloro-3-[[(1S,5R)-8-(1,2-dihydroxypropyl)-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide.

What is the SMILES notation for 4-chloro-3-[[(1S,5R)-8-(1,2-dihydroxypropyl)-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

The canonical SMILES for 4-chloro-3-[[(1S,5R)-8-(1,2-dihydroxypropyl)-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide is CC(O)C(O)C1(O)[C@@H]2CC[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-[[(1S,5R)-8-(1,2-dihydroxypropyl)-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

The InChIKey is PIHJTNIFMWVSLF-JOHPMBERSA-N. The full InChI is InChI=1S/C24H25ClF3NO6S/c1-11(30)22(31)24(33)13-3-4-14(24)8-16(7-13)36(34,35)20-6-12(2-5-17(20)25)23(32)29-15-9-18(26)21(28)19(27)10-15/h2,5-6,9-11,13-14,16,22,30-31,33H,3-4,7-8H2,1H3,(H,29,32)/t11?,13-,14+,16?,22?,24?.

What are the key properties of 4-chloro-3-[[(1S,5R)-8-(1,2-dihydroxypropyl)-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

4-chloro-3-[[(1S,5R)-8-(1,2-dihydroxypropyl)-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 547.98 g/mol, XLogP of 3.44, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[[(1S,5R)-8-(1,2-dihydroxypropyl)-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 170079595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).