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

C23H22ClF3N2O5S — CID 130397597

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

methyl N-[(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-bicyclo[3.2.1]octanyl]carbamate (PubChem CID 130397597) has the molecular formula C23H22ClF3N2O5S and a molecular weight of 530.95 g/mol. Its IUPAC name is methyl N-[(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-bicyclo[3.2.1]octanyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-bicyclo[3.2.1]octanyl]carbamate
• PubChem CID: 130397597
• Molecular Formula: C23H22ClF3N2O5S
• Molecular Weight: 530.95 g/mol
• Exact Mass: 530.09
• IUPAC Name: methyl N-[(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-bicyclo[3.2.1]octanyl]carbamate
• SMILES: COC(=O)NC1CC2CC[C@@H](C1)C2S(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl
• InChI: InChI=1S/C23H22ClF3N2O5S/c1-34-23(31)29-14-6-11-2-3-12(7-14)21(11)35(32,33)19-8-13(4-5-16(19)24)22(30)28-15-9-17(25)20(27)18(26)10-15/h4-5,8-12,14,21H,2-3,6-7H2,1H3,(H,28,30)(H,29,31)/t11-,12?,14?,21?/m0/s1
• InChIKey: GSYJYUITMFWINL-RFWXFMTJSA-N
• XLogP: 4.70
• TPSA: 101.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.95
LogP ≤ 5	4.70
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 methyl N-[(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-bicyclo[3.2.1]octanyl]carbamate?

The IUPAC name of methyl N-[(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-bicyclo[3.2.1]octanyl]carbamate (CID 130397597) is methyl N-[(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-bicyclo[3.2.1]octanyl]carbamate.

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

The canonical SMILES for methyl N-[(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-bicyclo[3.2.1]octanyl]carbamate is COC(=O)NC1CC2CC[C@@H](C1)C2S(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl.

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

The InChIKey is GSYJYUITMFWINL-RFWXFMTJSA-N. The full InChI is InChI=1S/C23H22ClF3N2O5S/c1-34-23(31)29-14-6-11-2-3-12(7-14)21(11)35(32,33)19-8-13(4-5-16(19)24)22(30)28-15-9-17(25)20(27)18(26)10-15/h4-5,8-12,14,21H,2-3,6-7H2,1H3,(H,28,30)(H,29,31)/t11-,12?,14?,21?/m0/s1.

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

methyl N-[(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-bicyclo[3.2.1]octanyl]carbamate has a molecular weight of 530.95 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-bicyclo[3.2.1]octanyl]carbamate is sourced from PubChem (CID 130397597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).