4-chloro-3-[[3-hydroxy-3-[(E)-(4-nitrophenyl)methoxyiminomethyl]-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide

C29H25ClF3N3O7S — CID 130402074

About 4-chloro-3-[[3-hydroxy-3-[(E)-(4-nitrophenyl)methoxyiminomethyl]-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide

4-chloro-3-[[3-hydroxy-3-[(E)-(4-nitrophenyl)methoxyiminomethyl]-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 130402074) has the molecular formula C29H25ClF3N3O7S and a molecular weight of 652.05 g/mol. Its IUPAC name is 4-chloro-3-[[3-hydroxy-3-[(E)-(4-nitrophenyl)methoxyiminomethyl]-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

• Compound Name: 4-chloro-3-[[3-hydroxy-3-[(E)-(4-nitrophenyl)methoxyiminomethyl]-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
• PubChem CID: 130402074
• Molecular Formula: C29H25ClF3N3O7S
• Molecular Weight: 652.05 g/mol
• Exact Mass: 651.11
• IUPAC Name: 4-chloro-3-[[3-hydroxy-3-[(E)-(4-nitrophenyl)methoxyiminomethyl]-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
• SMILES: O=C(Nc1cc(F)c(F)c(F)c1)c1ccc(Cl)c(S(=O)(=O)C2C3CCC2CC(O)(/C=N/OCc2ccc([N+](=O)[O-])cc2)C3)c1
• InChI: InChI=1S/C29H25ClF3N3O7S/c30-22-8-5-17(28(37)35-20-10-23(31)26(33)24(32)11-20)9-25(22)44(41,42)27-18-3-4-19(27)13-29(38,12-18)15-34-43-14-16-1-6-21(7-2-16)36(39)40/h1-2,5-11,15,18-19,27,38H,3-4,12-14H2,(H,35,37)/b34-15+
• InChIKey: ZVQJRLHEYGQNHT-PUHLOBNQSA-N
• XLogP: 5.81
• TPSA: 148.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.05
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[3-hydroxy-3-[(E)-(4-nitrophenyl)methoxyiminomethyl]-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

The IUPAC name of 4-chloro-3-[[3-hydroxy-3-[(E)-(4-nitrophenyl)methoxyiminomethyl]-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (CID 130402074) is 4-chloro-3-[[3-hydroxy-3-[(E)-(4-nitrophenyl)methoxyiminomethyl]-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide.

What is the SMILES notation for 4-chloro-3-[[3-hydroxy-3-[(E)-(4-nitrophenyl)methoxyiminomethyl]-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

The canonical SMILES for 4-chloro-3-[[3-hydroxy-3-[(E)-(4-nitrophenyl)methoxyiminomethyl]-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide is O=C(Nc1cc(F)c(F)c(F)c1)c1ccc(Cl)c(S(=O)(=O)C2C3CCC2CC(O)(/C=N/OCc2ccc([N+](=O)[O-])cc2)C3)c1.

What is the InChIKey of 4-chloro-3-[[3-hydroxy-3-[(E)-(4-nitrophenyl)methoxyiminomethyl]-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

The InChIKey is ZVQJRLHEYGQNHT-PUHLOBNQSA-N. The full InChI is InChI=1S/C29H25ClF3N3O7S/c30-22-8-5-17(28(37)35-20-10-23(31)26(33)24(32)11-20)9-25(22)44(41,42)27-18-3-4-19(27)13-29(38,12-18)15-34-43-14-16-1-6-21(7-2-16)36(39)40/h1-2,5-11,15,18-19,27,38H,3-4,12-14H2,(H,35,37)/b34-15+.

What are the key properties of 4-chloro-3-[[3-hydroxy-3-[(E)-(4-nitrophenyl)methoxyiminomethyl]-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

4-chloro-3-[[3-hydroxy-3-[(E)-(4-nitrophenyl)methoxyiminomethyl]-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 652.05 g/mol, XLogP of 5.81, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[[3-hydroxy-3-[(E)-(4-nitrophenyl)methoxyiminomethyl]-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 130402074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).