[(1S,5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-bicyclo[3.2.1]octanyl]methyl N-ethylcarbamate

C25H26ClF3N2O5S — CID 154959420

About [(1S,5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-bicyclo[3.2.1]octanyl]methyl N-ethylcarbamate

[(1S,5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-bicyclo[3.2.1]octanyl]methyl N-ethylcarbamate (PubChem CID 154959420) has the molecular formula C25H26ClF3N2O5S and a molecular weight of 559.01 g/mol. Its IUPAC name is [(1S,5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-bicyclo[3.2.1]octanyl]methyl N-ethylcarbamate.

Molecular Properties

• Compound Name: [(1S,5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-bicyclo[3.2.1]octanyl]methyl N-ethylcarbamate
• PubChem CID: 154959420
• Molecular Formula: C25H26ClF3N2O5S
• Molecular Weight: 559.01 g/mol
• Exact Mass: 558.12
• IUPAC Name: [(1S,5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-bicyclo[3.2.1]octanyl]methyl N-ethylcarbamate
• SMILES: CCNC(=O)OCC1C[C@@H]2CC[C@@H](C1)C2S(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl
• InChI: InChI=1S/C25H26ClF3N2O5S/c1-2-30-25(33)36-12-13-7-14-3-4-15(8-13)23(14)37(34,35)21-9-16(5-6-18(21)26)24(32)31-17-10-19(27)22(29)20(28)11-17/h5-6,9-11,13-15,23H,2-4,7-8,12H2,1H3,(H,30,33)(H,31,32)/t13?,14-,15-,23?/m0/s1
• InChIKey: ZJWJRTKFISLIGS-LCWHGTPUSA-N
• XLogP: 5.33
• TPSA: 101.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.01
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
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 [(1S,5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-bicyclo[3.2.1]octanyl]methyl N-ethylcarbamate?

The IUPAC name of [(1S,5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-bicyclo[3.2.1]octanyl]methyl N-ethylcarbamate (CID 154959420) is [(1S,5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-bicyclo[3.2.1]octanyl]methyl N-ethylcarbamate.

What is the SMILES notation for [(1S,5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-bicyclo[3.2.1]octanyl]methyl N-ethylcarbamate?

The canonical SMILES for [(1S,5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-bicyclo[3.2.1]octanyl]methyl N-ethylcarbamate is CCNC(=O)OCC1C[C@@H]2CC[C@@H](C1)C2S(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl.

What is the InChIKey of [(1S,5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-bicyclo[3.2.1]octanyl]methyl N-ethylcarbamate?

The InChIKey is ZJWJRTKFISLIGS-LCWHGTPUSA-N. The full InChI is InChI=1S/C25H26ClF3N2O5S/c1-2-30-25(33)36-12-13-7-14-3-4-15(8-13)23(14)37(34,35)21-9-16(5-6-18(21)26)24(32)31-17-10-19(27)22(29)20(28)11-17/h5-6,9-11,13-15,23H,2-4,7-8,12H2,1H3,(H,30,33)(H,31,32)/t13?,14-,15-,23?/m0/s1.

What are the key properties of [(1S,5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-bicyclo[3.2.1]octanyl]methyl N-ethylcarbamate?

[(1S,5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-bicyclo[3.2.1]octanyl]methyl N-ethylcarbamate has a molecular weight of 559.01 g/mol, XLogP of 5.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-bicyclo[3.2.1]octanyl]methyl N-ethylcarbamate is sourced from PubChem (CID 154959420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).