4-chloro-3-[[(2R,7R)-2-[(E)-(2-fluorophenyl)methoxyiminomethyl]-2-hydroxy-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide

C28H23ClF4N2O5S — CID 130425284

About 4-chloro-3-[[(2R,7R)-2-[(E)-(2-fluorophenyl)methoxyiminomethyl]-2-hydroxy-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide

4-chloro-3-[[(2R,7R)-2-[(E)-(2-fluorophenyl)methoxyiminomethyl]-2-hydroxy-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 130425284) has the molecular formula C28H23ClF4N2O5S and a molecular weight of 611.01 g/mol. Its IUPAC name is 4-chloro-3-[[(2R,7R)-2-[(E)-(2-fluorophenyl)methoxyiminomethyl]-2-hydroxy-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

• Compound Name: 4-chloro-3-[[(2R,7R)-2-[(E)-(2-fluorophenyl)methoxyiminomethyl]-2-hydroxy-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
• PubChem CID: 130425284
• Molecular Formula: C28H23ClF4N2O5S
• Molecular Weight: 611.01 g/mol
• Exact Mass: 610.10
• IUPAC Name: 4-chloro-3-[[(2R,7R)-2-[(E)-(2-fluorophenyl)methoxyiminomethyl]-2-hydroxy-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
• SMILES: O=C(Nc1cc(F)c(F)c(F)c1)c1ccc(Cl)c(S(=O)(=O)[C@@H]2C3CCC2[C@@](O)(/C=N/OCc2ccccc2F)C3)c1
• InChI: InChI=1S/C28H23ClF4N2O5S/c29-20-8-6-15(27(36)35-18-10-22(31)25(33)23(32)11-18)9-24(20)41(38,39)26-16-5-7-19(26)28(37,12-16)14-34-40-13-17-3-1-2-4-21(17)30/h1-4,6,8-11,14,16,19,26,37H,5,7,12-13H2,(H,35,36)/b34-14+/t16?,19?,26-,28+/m1/s1
• InChIKey: XSFXHYGJYHCFBZ-NZWBBSAYSA-N
• XLogP: 5.65
• TPSA: 105.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.01
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[[(2R,7R)-2-[(E)-(2-fluorophenyl)methoxyiminomethyl]-2-hydroxy-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

The IUPAC name of 4-chloro-3-[[(2R,7R)-2-[(E)-(2-fluorophenyl)methoxyiminomethyl]-2-hydroxy-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (CID 130425284) is 4-chloro-3-[[(2R,7R)-2-[(E)-(2-fluorophenyl)methoxyiminomethyl]-2-hydroxy-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide.

What is the SMILES notation for 4-chloro-3-[[(2R,7R)-2-[(E)-(2-fluorophenyl)methoxyiminomethyl]-2-hydroxy-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

The canonical SMILES for 4-chloro-3-[[(2R,7R)-2-[(E)-(2-fluorophenyl)methoxyiminomethyl]-2-hydroxy-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide is O=C(Nc1cc(F)c(F)c(F)c1)c1ccc(Cl)c(S(=O)(=O)[C@@H]2C3CCC2[C@@](O)(/C=N/OCc2ccccc2F)C3)c1.

What is the InChIKey of 4-chloro-3-[[(2R,7R)-2-[(E)-(2-fluorophenyl)methoxyiminomethyl]-2-hydroxy-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

The InChIKey is XSFXHYGJYHCFBZ-NZWBBSAYSA-N. The full InChI is InChI=1S/C28H23ClF4N2O5S/c29-20-8-6-15(27(36)35-18-10-22(31)25(33)23(32)11-18)9-24(20)41(38,39)26-16-5-7-19(26)28(37,12-16)14-34-40-13-17-3-1-2-4-21(17)30/h1-4,6,8-11,14,16,19,26,37H,5,7,12-13H2,(H,35,36)/b34-14+/t16?,19?,26-,28+/m1/s1.

What are the key properties of 4-chloro-3-[[(2R,7R)-2-[(E)-(2-fluorophenyl)methoxyiminomethyl]-2-hydroxy-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

4-chloro-3-[[(2R,7R)-2-[(E)-(2-fluorophenyl)methoxyiminomethyl]-2-hydroxy-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 611.01 g/mol, XLogP of 5.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[[(2R,7R)-2-[(E)-(2-fluorophenyl)methoxyiminomethyl]-2-hydroxy-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 130425284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).