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

C25H26ClF3N2O6S — CID 130402221

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

[(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]methyl N-ethylcarbamate (PubChem CID 130402221) has the molecular formula C25H26ClF3N2O6S and a molecular weight of 575.01 g/mol. Its IUPAC name is [(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]methyl N-ethylcarbamate.

Molecular Properties

• Compound Name: [(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]methyl N-ethylcarbamate
• PubChem CID: 130402221
• Molecular Formula: C25H26ClF3N2O6S
• Molecular Weight: 575.01 g/mol
• Exact Mass: 574.12
• IUPAC Name: [(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]methyl N-ethylcarbamate
• SMILES: CCNC(=O)OCC1(O)CC2CC[C@@H](C1)C2S(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl
• InChI: InChI=1S/C25H26ClF3N2O6S/c1-2-30-24(33)37-12-25(34)10-14-3-4-15(11-25)22(14)38(35,36)20-7-13(5-6-17(20)26)23(32)31-16-8-18(27)21(29)19(28)9-16/h5-9,14-15,22,34H,2-4,10-12H2,1H3,(H,30,33)(H,31,32)/t14-,15?,22?,25?/m0/s1
• InChIKey: IUFKKTNUFPWKOI-WKUFUIMJSA-N
• XLogP: 4.45
• TPSA: 121.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.01
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	3
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 [(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]methyl N-ethylcarbamate?

The IUPAC name of [(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]methyl N-ethylcarbamate (CID 130402221) is [(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]methyl N-ethylcarbamate.

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

The canonical SMILES for [(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]methyl N-ethylcarbamate is CCNC(=O)OCC1(O)CC2CC[C@@H](C1)C2S(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl.

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

The InChIKey is IUFKKTNUFPWKOI-WKUFUIMJSA-N. The full InChI is InChI=1S/C25H26ClF3N2O6S/c1-2-30-24(33)37-12-25(34)10-14-3-4-15(11-25)22(14)38(35,36)20-7-13(5-6-17(20)26)23(32)31-16-8-18(27)21(29)19(28)9-16/h5-9,14-15,22,34H,2-4,10-12H2,1H3,(H,30,33)(H,31,32)/t14-,15?,22?,25?/m0/s1.

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

[(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]methyl N-ethylcarbamate has a molecular weight of 575.01 g/mol, XLogP of 4.45, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]methyl N-ethylcarbamate is sourced from PubChem (CID 130402221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).