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

C25H26F5N3O5S — CID 87331850

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

3,4-difluoro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate (PubChem CID 87331850) has the molecular formula C25H26F5N3O5S and a molecular weight of 575.56 g/mol. Its IUPAC name is 3,4-difluoro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 3,4-difluoro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate
• PubChem CID: 87331850
• Molecular Formula: C25H26F5N3O5S
• Molecular Weight: 575.56 g/mol
• Exact Mass: 575.15
• IUPAC Name: 3,4-difluoro-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(F)c1)C1=NC=C(c2ccccc2)[NH2+]1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C23H25F2N3O3S.C2HF3O2/c1-16(29)8-4-2-7-11-21(23-26-15-22(27-23)17-9-5-3-6-10-17)28-32(30,31)18-12-13-19(24)20(25)14-18;3-2(4,5)1(6)7/h3,5-6,9-10,12-15,21,28H,2,4,7-8,11H2,1H3,(H,26,27);(H,6,7)/t21-;/m0./s1
• InChIKey: OHBIBZGJDMHRMA-BOXHHOBZSA-N
• XLogP: 2.42
• TPSA: 132.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.56
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3,4-difluoro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate (CID 87331850) is 3,4-difluoro-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 3,4-difluoro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate?

The canonical SMILES for 3,4-difluoro-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(F)c1)C1=NC=C(c2ccccc2)[NH2+]1.O=C([O-])C(F)(F)F.

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

The InChIKey is OHBIBZGJDMHRMA-BOXHHOBZSA-N. The full InChI is InChI=1S/C23H25F2N3O3S.C2HF3O2/c1-16(29)8-4-2-7-11-21(23-26-15-22(27-23)17-9-5-3-6-10-17)28-32(30,31)18-12-13-19(24)20(25)14-18;3-2(4,5)1(6)7/h3,5-6,9-10,12-15,21,28H,2,4,7-8,11H2,1H3,(H,26,27);(H,6,7)/t21-;/m0./s1.

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

3,4-difluoro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate has a molecular weight of 575.56 g/mol, XLogP of 2.42, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-difluoro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 87331850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).