4-chloro-3-[[(1S,3R,6S)-3-hydroxy-3-[(E)-(2-methoxyphenyl)methoxyiminomethyl]-6-methyl-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide

C31H30ClF3N2O6S — CID 166671890

About 4-chloro-3-[[(1S,3R,6S)-3-hydroxy-3-[(E)-(2-methoxyphenyl)methoxyiminomethyl]-6-methyl-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide

4-chloro-3-[[(1S,3R,6S)-3-hydroxy-3-[(E)-(2-methoxyphenyl)methoxyiminomethyl]-6-methyl-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 166671890) has the molecular formula C31H30ClF3N2O6S and a molecular weight of 651.10 g/mol. Its IUPAC name is 4-chloro-3-[[(1S,3R,6S)-3-hydroxy-3-[(E)-(2-methoxyphenyl)methoxyiminomethyl]-6-methyl-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

• Compound Name: 4-chloro-3-[[(1S,3R,6S)-3-hydroxy-3-[(E)-(2-methoxyphenyl)methoxyiminomethyl]-6-methyl-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
• PubChem CID: 166671890
• Molecular Formula: C31H30ClF3N2O6S
• Molecular Weight: 651.10 g/mol
• Exact Mass: 650.15
• IUPAC Name: 4-chloro-3-[[(1S,3R,6S)-3-hydroxy-3-[(E)-(2-methoxyphenyl)methoxyiminomethyl]-6-methyl-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
• SMILES: COc1ccccc1CO/N=C/[C@]1(O)CC2C(S(=O)(=O)c3cc(C(=O)Nc4cc(F)c(F)c(F)c4)ccc3Cl)[C@@H](C[C@@H]2C)C1
• InChI: InChI=1S/C31H30ClF3N2O6S/c1-17-9-20-13-31(39,16-36-43-15-19-5-3-4-6-26(19)42-2)14-22(17)29(20)44(40,41)27-10-18(7-8-23(27)32)30(38)37-21-11-24(33)28(35)25(34)12-21/h3-8,10-12,16-17,20,22,29,39H,9,13-15H2,1-2H3,(H,37,38)/b36-16+/t17-,20-,22?,29?,31+/m0/s1
• InChIKey: CDRSDGMICSLJRF-FNUCYNQGSA-N
• XLogP: 6.16
• TPSA: 114.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.10
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[(1S,3R,6S)-3-hydroxy-3-[(E)-(2-methoxyphenyl)methoxyiminomethyl]-6-methyl-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

The IUPAC name of 4-chloro-3-[[(1S,3R,6S)-3-hydroxy-3-[(E)-(2-methoxyphenyl)methoxyiminomethyl]-6-methyl-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (CID 166671890) is 4-chloro-3-[[(1S,3R,6S)-3-hydroxy-3-[(E)-(2-methoxyphenyl)methoxyiminomethyl]-6-methyl-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide.

What is the SMILES notation for 4-chloro-3-[[(1S,3R,6S)-3-hydroxy-3-[(E)-(2-methoxyphenyl)methoxyiminomethyl]-6-methyl-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

The canonical SMILES for 4-chloro-3-[[(1S,3R,6S)-3-hydroxy-3-[(E)-(2-methoxyphenyl)methoxyiminomethyl]-6-methyl-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide is COc1ccccc1CO/N=C/[C@]1(O)CC2C(S(=O)(=O)c3cc(C(=O)Nc4cc(F)c(F)c(F)c4)ccc3Cl)[C@@H](C[C@@H]2C)C1.

What is the InChIKey of 4-chloro-3-[[(1S,3R,6S)-3-hydroxy-3-[(E)-(2-methoxyphenyl)methoxyiminomethyl]-6-methyl-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

The InChIKey is CDRSDGMICSLJRF-FNUCYNQGSA-N. The full InChI is InChI=1S/C31H30ClF3N2O6S/c1-17-9-20-13-31(39,16-36-43-15-19-5-3-4-6-26(19)42-2)14-22(17)29(20)44(40,41)27-10-18(7-8-23(27)32)30(38)37-21-11-24(33)28(35)25(34)12-21/h3-8,10-12,16-17,20,22,29,39H,9,13-15H2,1-2H3,(H,37,38)/b36-16+/t17-,20-,22?,29?,31+/m0/s1.

What are the key properties of 4-chloro-3-[[(1S,3R,6S)-3-hydroxy-3-[(E)-(2-methoxyphenyl)methoxyiminomethyl]-6-methyl-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

4-chloro-3-[[(1S,3R,6S)-3-hydroxy-3-[(E)-(2-methoxyphenyl)methoxyiminomethyl]-6-methyl-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 651.10 g/mol, XLogP of 6.16, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[[(1S,3R,6S)-3-hydroxy-3-[(E)-(2-methoxyphenyl)methoxyiminomethyl]-6-methyl-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 166671890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).