3-cyano-4-fluoro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate

C26H26F4N4O5S — CID 87331655

About 3-cyano-4-fluoro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate

3-cyano-4-fluoro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate (PubChem CID 87331655) has the molecular formula C26H26F4N4O5S and a molecular weight of 582.58 g/mol. Its IUPAC name is 3-cyano-4-fluoro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 3-cyano-4-fluoro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate
• PubChem CID: 87331655
• Molecular Formula: C26H26F4N4O5S
• Molecular Weight: 582.58 g/mol
• Exact Mass: 582.16
• IUPAC Name: 3-cyano-4-fluoro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate
• SMILES: CC(=O)CCCCC[C@H](NS(=O)(=O)c1ccc(F)c(C#N)c1)C1=NC=C(c2ccccc2)[NH2+]1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C24H25FN4O3S.C2HF3O2/c1-17(30)8-4-2-7-11-22(24-27-16-23(28-24)18-9-5-3-6-10-18)29-33(31,32)20-12-13-21(25)19(14-20)15-26;3-2(4,5)1(6)7/h3,5-6,9-10,12-14,16,22,29H,2,4,7-8,11H2,1H3,(H,27,28);(H,6,7)/t22-;/m0./s1
• InChIKey: UASGKGNVCNNJLN-FTBISJDPSA-N
• XLogP: 2.16
• TPSA: 156.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.58
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-fluoro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate?

The IUPAC name of 3-cyano-4-fluoro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate (CID 87331655) is 3-cyano-4-fluoro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate.

What is the SMILES notation for 3-cyano-4-fluoro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate?

The canonical SMILES for 3-cyano-4-fluoro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate is CC(=O)CCCCC[C@H](NS(=O)(=O)c1ccc(F)c(C#N)c1)C1=NC=C(c2ccccc2)[NH2+]1.O=C([O-])C(F)(F)F.

What is the InChIKey of 3-cyano-4-fluoro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate?

The InChIKey is UASGKGNVCNNJLN-FTBISJDPSA-N. The full InChI is InChI=1S/C24H25FN4O3S.C2HF3O2/c1-17(30)8-4-2-7-11-22(24-27-16-23(28-24)18-9-5-3-6-10-18)29-33(31,32)20-12-13-21(25)19(14-20)15-26;3-2(4,5)1(6)7/h3,5-6,9-10,12-14,16,22,29H,2,4,7-8,11H2,1H3,(H,27,28);(H,6,7)/t22-;/m0./s1.

What are the key properties of 3-cyano-4-fluoro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate?

3-cyano-4-fluoro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate has a molecular weight of 582.58 g/mol, XLogP of 2.16, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyano-4-fluoro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 87331655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).