[8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-8-methyl-3-bicyclo[3.2.1]octanyl]methyl acetate

C25H25ClF3NO6S — CID 166671920

About [8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-8-methyl-3-bicyclo[3.2.1]octanyl]methyl acetate

[8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-8-methyl-3-bicyclo[3.2.1]octanyl]methyl acetate (PubChem CID 166671920) has the molecular formula C25H25ClF3NO6S and a molecular weight of 559.99 g/mol. Its IUPAC name is [8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-8-methyl-3-bicyclo[3.2.1]octanyl]methyl acetate.

Molecular Properties

• Compound Name: [8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-8-methyl-3-bicyclo[3.2.1]octanyl]methyl acetate
• PubChem CID: 166671920
• Molecular Formula: C25H25ClF3NO6S
• Molecular Weight: 559.99 g/mol
• Exact Mass: 559.10
• IUPAC Name: [8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-8-methyl-3-bicyclo[3.2.1]octanyl]methyl acetate
• SMILES: CC(=O)OCC1(O)CC2CCC(C1)C2(C)S(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl
• InChI: InChI=1S/C25H25ClF3NO6S/c1-13(31)36-12-25(33)10-15-4-5-16(11-25)24(15,2)37(34,35)21-7-14(3-6-18(21)26)23(32)30-17-8-19(27)22(29)20(28)9-17/h3,6-9,15-16,33H,4-5,10-12H2,1-2H3,(H,30,32)
• InChIKey: KRAZJHOPBBZXPW-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 109.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.99
LogP ≤ 5	4.66
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 [8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-8-methyl-3-bicyclo[3.2.1]octanyl]methyl acetate?

The IUPAC name of [8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-8-methyl-3-bicyclo[3.2.1]octanyl]methyl acetate (CID 166671920) is [8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-8-methyl-3-bicyclo[3.2.1]octanyl]methyl acetate.

What is the SMILES notation for [8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-8-methyl-3-bicyclo[3.2.1]octanyl]methyl acetate?

The canonical SMILES for [8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-8-methyl-3-bicyclo[3.2.1]octanyl]methyl acetate is CC(=O)OCC1(O)CC2CCC(C1)C2(C)S(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl.

What is the InChIKey of [8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-8-methyl-3-bicyclo[3.2.1]octanyl]methyl acetate?

The InChIKey is KRAZJHOPBBZXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF3NO6S/c1-13(31)36-12-25(33)10-15-4-5-16(11-25)24(15,2)37(34,35)21-7-14(3-6-18(21)26)23(32)30-17-8-19(27)22(29)20(28)9-17/h3,6-9,15-16,33H,4-5,10-12H2,1-2H3,(H,30,32).

What are the key properties of [8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-8-methyl-3-bicyclo[3.2.1]octanyl]methyl acetate?

[8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-8-methyl-3-bicyclo[3.2.1]octanyl]methyl acetate has a molecular weight of 559.99 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-8-methyl-3-bicyclo[3.2.1]octanyl]methyl acetate is sourced from PubChem (CID 166671920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).