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

C25H27F4N3O5S — CID 87332061

IUPAC3-fluoro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate
SMILESCC(=O)CCCCC[C@H](NS(=O)(=O)c1cccc(F)c1)C1=NC=C(c2ccccc2)[NH2+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C23H26FN3O3S.C2HF3O2/c1-17(28)9-4-2-7-14-21(27-31(29,30)20-13-8-12-19(24)15-20)23-25-16-22(26-23)18-10-5-3-6-11-18;3-2(4,5)1(6)7/h3,5-6,8,10-13,15-16,21,27H,2,4,7,9,14H2,1H3,(H,25,26);(H,6,7)/t21-;/m0./s1
InChIKeyXTFOTQUNMXSXDB-BOXHHOBZSA-N
MW557.57 g/mol
LogP2.28
Rot. Bonds11

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

3-fluoro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate (PubChem CID 87332061) has the molecular formula C25H27F4N3O5S and a molecular weight of 557.57 g/mol. Its IUPAC name is 3-fluoro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-fluoro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate
PubChem CID87332061
Molecular FormulaC25H27F4N3O5S
Molecular Weight557.57 g/mol
Exact Mass557.16
IUPAC Name3-fluoro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate
SMILESCC(=O)CCCCC[C@H](NS(=O)(=O)c1cccc(F)c1)C1=NC=C(c2ccccc2)[NH2+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C23H26FN3O3S.C2HF3O2/c1-17(28)9-4-2-7-14-21(27-31(29,30)20-13-8-12-19(24)15-20)23-25-16-22(26-23)18-10-5-3-6-11-18;3-2(4,5)1(6)7/h3,5-6,8,10-13,15-16,21,27H,2,4,7,9,14H2,1H3,(H,25,26);(H,6,7)/t21-;/m0./s1
InChIKeyXTFOTQUNMXSXDB-BOXHHOBZSA-N
XLogP2.28
TPSA132.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.57
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-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-fluoro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate (CID 87332061) is 3-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-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-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)c1cccc(F)c1)C1=NC=C(c2ccccc2)[NH2+]1.O=C([O-])C(F)(F)F.
What is the InChIKey of 3-fluoro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate?
The InChIKey is XTFOTQUNMXSXDB-BOXHHOBZSA-N. The full InChI is InChI=1S/C23H26FN3O3S.C2HF3O2/c1-17(28)9-4-2-7-14-21(27-31(29,30)20-13-8-12-19(24)15-20)23-25-16-22(26-23)18-10-5-3-6-11-18;3-2(4,5)1(6)7/h3,5-6,8,10-13,15-16,21,27H,2,4,7,9,14H2,1H3,(H,25,26);(H,6,7)/t21-;/m0./s1.
What are the key properties of 3-fluoro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate?
3-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 557.57 g/mol, XLogP of 2.28, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-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 87332061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).