4-chloro-3-[[8-hydroxy-8-[(pyridin-3-ylsulfonylamino)methyl]-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide

C27H25ClF3N3O6S2 — CID 130424962

About 4-chloro-3-[[8-hydroxy-8-[(pyridin-3-ylsulfonylamino)methyl]-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide

4-chloro-3-[[8-hydroxy-8-[(pyridin-3-ylsulfonylamino)methyl]-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 130424962) has the molecular formula C27H25ClF3N3O6S2 and a molecular weight of 644.09 g/mol. Its IUPAC name is 4-chloro-3-[[8-hydroxy-8-[(pyridin-3-ylsulfonylamino)methyl]-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

• Compound Name: 4-chloro-3-[[8-hydroxy-8-[(pyridin-3-ylsulfonylamino)methyl]-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
• PubChem CID: 130424962
• Molecular Formula: C27H25ClF3N3O6S2
• Molecular Weight: 644.09 g/mol
• Exact Mass: 643.08
• IUPAC Name: 4-chloro-3-[[8-hydroxy-8-[(pyridin-3-ylsulfonylamino)methyl]-3-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)C2CC3CCC(C2)C3(O)CNS(=O)(=O)c2cccnc2)c1
• InChI: InChI=1S/C27H25ClF3N3O6S2/c28-21-6-3-15(26(35)34-18-11-22(29)25(31)23(30)12-18)8-24(21)41(37,38)20-9-16-4-5-17(10-20)27(16,36)14-33-42(39,40)19-2-1-7-32-13-19/h1-3,6-8,11-13,16-17,20,33,36H,4-5,9-10,14H2,(H,34,35)
• InChIKey: VWDXOQAISXCGFB-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 142.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.09
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-chloro-3-[[8-hydroxy-8-[(pyridin-3-ylsulfonylamino)methyl]-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (CID 130424962) is 4-chloro-3-[[8-hydroxy-8-[(pyridin-3-ylsulfonylamino)methyl]-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide.

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

The canonical SMILES for 4-chloro-3-[[8-hydroxy-8-[(pyridin-3-ylsulfonylamino)methyl]-3-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)C2CC3CCC(C2)C3(O)CNS(=O)(=O)c2cccnc2)c1.

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

The InChIKey is VWDXOQAISXCGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF3N3O6S2/c28-21-6-3-15(26(35)34-18-11-22(29)25(31)23(30)12-18)8-24(21)41(37,38)20-9-16-4-5-17(10-20)27(16,36)14-33-42(39,40)19-2-1-7-32-13-19/h1-3,6-8,11-13,16-17,20,33,36H,4-5,9-10,14H2,(H,34,35).

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

4-chloro-3-[[8-hydroxy-8-[(pyridin-3-ylsulfonylamino)methyl]-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 644.09 g/mol, XLogP of 4.08, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[[8-hydroxy-8-[(pyridin-3-ylsulfonylamino)methyl]-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 130424962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).