N-[(1S)-1-[5-(3-chlorophenyl)-1H-imidazol-1-ium-2-yl]-7-oxooctyl]-3-nitrobenzenesulfonamide;2,2,2-trifluoroacetate

C25H26ClF3N4O7S — CID 87331995

About N-[(1S)-1-[5-(3-chlorophenyl)-1H-imidazol-1-ium-2-yl]-7-oxooctyl]-3-nitrobenzenesulfonamide;2,2,2-trifluoroacetate

N-[(1S)-1-[5-(3-chlorophenyl)-1H-imidazol-1-ium-2-yl]-7-oxooctyl]-3-nitrobenzenesulfonamide;2,2,2-trifluoroacetate (PubChem CID 87331995) has the molecular formula C25H26ClF3N4O7S and a molecular weight of 619.02 g/mol. Its IUPAC name is N-[(1S)-1-[5-(3-chlorophenyl)-1H-imidazol-1-ium-2-yl]-7-oxooctyl]-3-nitrobenzenesulfonamide;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: N-[(1S)-1-[5-(3-chlorophenyl)-1H-imidazol-1-ium-2-yl]-7-oxooctyl]-3-nitrobenzenesulfonamide;2,2,2-trifluoroacetate
• PubChem CID: 87331995
• Molecular Formula: C25H26ClF3N4O7S
• Molecular Weight: 619.02 g/mol
• Exact Mass: 618.12
• IUPAC Name: N-[(1S)-1-[5-(3-chlorophenyl)-1H-imidazol-1-ium-2-yl]-7-oxooctyl]-3-nitrobenzenesulfonamide;2,2,2-trifluoroacetate
• SMILES: CC(=O)CCCCC[C@H](NS(=O)(=O)c1cccc([N+](=O)[O-])c1)C1=NC=C(c2cccc(Cl)c2)[NH2+]1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C23H25ClN4O5S.C2HF3O2/c1-16(29)7-3-2-4-12-21(23-25-15-22(26-23)17-8-5-9-18(24)13-17)27-34(32,33)20-11-6-10-19(14-20)28(30)31;3-2(4,5)1(6)7/h5-6,8-11,13-15,21,27H,2-4,7,12H2,1H3,(H,25,26);(H,6,7)/t21-;/m0./s1
• InChIKey: NKKWDIDFRHMDBP-BOXHHOBZSA-N
• XLogP: 2.71
• TPSA: 175.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.02
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 N-[(1S)-1-[5-(3-chlorophenyl)-1H-imidazol-1-ium-2-yl]-7-oxooctyl]-3-nitrobenzenesulfonamide;2,2,2-trifluoroacetate?

The IUPAC name of N-[(1S)-1-[5-(3-chlorophenyl)-1H-imidazol-1-ium-2-yl]-7-oxooctyl]-3-nitrobenzenesulfonamide;2,2,2-trifluoroacetate (CID 87331995) is N-[(1S)-1-[5-(3-chlorophenyl)-1H-imidazol-1-ium-2-yl]-7-oxooctyl]-3-nitrobenzenesulfonamide;2,2,2-trifluoroacetate.

What is the SMILES notation for N-[(1S)-1-[5-(3-chlorophenyl)-1H-imidazol-1-ium-2-yl]-7-oxooctyl]-3-nitrobenzenesulfonamide;2,2,2-trifluoroacetate?

The canonical SMILES for N-[(1S)-1-[5-(3-chlorophenyl)-1H-imidazol-1-ium-2-yl]-7-oxooctyl]-3-nitrobenzenesulfonamide;2,2,2-trifluoroacetate is CC(=O)CCCCC[C@H](NS(=O)(=O)c1cccc([N+](=O)[O-])c1)C1=NC=C(c2cccc(Cl)c2)[NH2+]1.O=C([O-])C(F)(F)F.

What is the InChIKey of N-[(1S)-1-[5-(3-chlorophenyl)-1H-imidazol-1-ium-2-yl]-7-oxooctyl]-3-nitrobenzenesulfonamide;2,2,2-trifluoroacetate?

The InChIKey is NKKWDIDFRHMDBP-BOXHHOBZSA-N. The full InChI is InChI=1S/C23H25ClN4O5S.C2HF3O2/c1-16(29)7-3-2-4-12-21(23-25-15-22(26-23)17-8-5-9-18(24)13-17)27-34(32,33)20-11-6-10-19(14-20)28(30)31;3-2(4,5)1(6)7/h5-6,8-11,13-15,21,27H,2-4,7,12H2,1H3,(H,25,26);(H,6,7)/t21-;/m0./s1.

What are the key properties of N-[(1S)-1-[5-(3-chlorophenyl)-1H-imidazol-1-ium-2-yl]-7-oxooctyl]-3-nitrobenzenesulfonamide;2,2,2-trifluoroacetate?

N-[(1S)-1-[5-(3-chlorophenyl)-1H-imidazol-1-ium-2-yl]-7-oxooctyl]-3-nitrobenzenesulfonamide;2,2,2-trifluoroacetate has a molecular weight of 619.02 g/mol, XLogP of 2.71, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[5-(3-chlorophenyl)-1H-imidazol-1-ium-2-yl]-7-oxooctyl]-3-nitrobenzenesulfonamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 87331995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).