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

C25H27F3N4O7S — CID 67268035

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

3-nitro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate (PubChem CID 67268035) has the molecular formula C25H27F3N4O7S and a molecular weight of 584.57 g/mol. Its IUPAC name is 3-nitro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 3-nitro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate
• PubChem CID: 67268035
• Molecular Formula: C25H27F3N4O7S
• Molecular Weight: 584.57 g/mol
• Exact Mass: 584.16
• IUPAC Name: 3-nitro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate
• SMILES: CC(=O)CCCCC[C@H](NS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1[nH]c(-c2ccccc2)c[nH+]1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C23H26N4O5S.C2HF3O2/c1-17(28)9-4-2-7-14-21(23-24-16-22(25-23)18-10-5-3-6-11-18)26-33(31,32)20-13-8-12-19(15-20)27(29)30;3-2(4,5)1(6)7/h3,5-6,8,10-13,15-16,21,26H,2,4,7,9,14H2,1H3,(H,24,25);(H,6,7)/t21-;/m0./s1
• InChIKey: DGKQBOOGIDRGGI-BOXHHOBZSA-N
• XLogP: 3.26
• TPSA: 176.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.57
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 3-nitro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate?

The IUPAC name of 3-nitro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate (CID 67268035) is 3-nitro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate.

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

The canonical SMILES for 3-nitro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate is CC(=O)CCCCC[C@H](NS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1[nH]c(-c2ccccc2)c[nH+]1.O=C([O-])C(F)(F)F.

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

The InChIKey is DGKQBOOGIDRGGI-BOXHHOBZSA-N. The full InChI is InChI=1S/C23H26N4O5S.C2HF3O2/c1-17(28)9-4-2-7-14-21(23-24-16-22(25-23)18-10-5-3-6-11-18)26-33(31,32)20-13-8-12-19(15-20)27(29)30;3-2(4,5)1(6)7/h3,5-6,8,10-13,15-16,21,26H,2,4,7,9,14H2,1H3,(H,24,25);(H,6,7)/t21-;/m0./s1.

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

3-nitro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate has a molecular weight of 584.57 g/mol, XLogP of 3.26, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-nitro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 67268035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).