4-chloro-3-[[(6S,8R)-8-(2,3-dihydroxypropyl)-8-hydroxy-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide

C25H27ClF3NO6S — CID 137409694

About 4-chloro-3-[[(6S,8R)-8-(2,3-dihydroxypropyl)-8-hydroxy-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide

4-chloro-3-[[(6S,8R)-8-(2,3-dihydroxypropyl)-8-hydroxy-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 137409694) has the molecular formula C25H27ClF3NO6S and a molecular weight of 562.01 g/mol. Its IUPAC name is 4-chloro-3-[[(6S,8R)-8-(2,3-dihydroxypropyl)-8-hydroxy-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

• Compound Name: 4-chloro-3-[[(6S,8R)-8-(2,3-dihydroxypropyl)-8-hydroxy-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
• PubChem CID: 137409694
• Molecular Formula: C25H27ClF3NO6S
• Molecular Weight: 562.01 g/mol
• Exact Mass: 561.12
• IUPAC Name: 4-chloro-3-[[(6S,8R)-8-(2,3-dihydroxypropyl)-8-hydroxy-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)CC1[C@@]2(O)CC(O)CO
• InChI: InChI=1S/C25H27ClF3NO6S/c1-12-4-14-6-17(9-18(12)25(14,34)10-16(32)11-31)37(35,36)22-5-13(2-3-19(22)26)24(33)30-15-7-20(27)23(29)21(28)8-15/h2-3,5,7-8,12,14,16-18,31-32,34H,4,6,9-11H2,1H3,(H,30,33)/t12-,14?,16?,17?,18?,25+/m0/s1
• InChIKey: AGWVUVMCRGIHLM-JPTFAULNSA-N
• XLogP: 3.69
• TPSA: 123.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.01
LogP ≤ 5	3.69
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-[[(6S,8R)-8-(2,3-dihydroxypropyl)-8-hydroxy-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

The IUPAC name of 4-chloro-3-[[(6S,8R)-8-(2,3-dihydroxypropyl)-8-hydroxy-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (CID 137409694) is 4-chloro-3-[[(6S,8R)-8-(2,3-dihydroxypropyl)-8-hydroxy-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide.

What is the SMILES notation for 4-chloro-3-[[(6S,8R)-8-(2,3-dihydroxypropyl)-8-hydroxy-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

The canonical SMILES for 4-chloro-3-[[(6S,8R)-8-(2,3-dihydroxypropyl)-8-hydroxy-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)CC1[C@@]2(O)CC(O)CO.

What is the InChIKey of 4-chloro-3-[[(6S,8R)-8-(2,3-dihydroxypropyl)-8-hydroxy-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

The InChIKey is AGWVUVMCRGIHLM-JPTFAULNSA-N. The full InChI is InChI=1S/C25H27ClF3NO6S/c1-12-4-14-6-17(9-18(12)25(14,34)10-16(32)11-31)37(35,36)22-5-13(2-3-19(22)26)24(33)30-15-7-20(27)23(29)21(28)8-15/h2-3,5,7-8,12,14,16-18,31-32,34H,4,6,9-11H2,1H3,(H,30,33)/t12-,14?,16?,17?,18?,25+/m0/s1.

What are the key properties of 4-chloro-3-[[(6S,8R)-8-(2,3-dihydroxypropyl)-8-hydroxy-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

4-chloro-3-[[(6S,8R)-8-(2,3-dihydroxypropyl)-8-hydroxy-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 562.01 g/mol, XLogP of 3.69, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[[(6S,8R)-8-(2,3-dihydroxypropyl)-8-hydroxy-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 137409694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).