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

C26H27F3N4O5S — CID 87331983

IUPAC3-cyano-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(C#N)c1)C1=NC=C(c2ccccc2)[NH2+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C24H26N4O3S.C2HF3O2/c1-18(29)9-4-2-7-14-22(24-26-17-23(27-24)20-11-5-3-6-12-20)28-32(30,31)21-13-8-10-19(15-21)16-25;3-2(4,5)1(6)7/h3,5-6,8,10-13,15,17,22,28H,2,4,7,9,14H2,1H3,(H,26,27);(H,6,7)/t22-;/m0./s1
InChIKeyNBXJLKYXKDBFJB-FTBISJDPSA-N
MW564.59 g/mol
LogP2.02
Rot. Bonds11

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

3-cyano-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate (PubChem CID 87331983) has the molecular formula C26H27F3N4O5S and a molecular weight of 564.59 g/mol. Its IUPAC name is 3-cyano-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-cyano-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate
PubChem CID87331983
Molecular FormulaC26H27F3N4O5S
Molecular Weight564.59 g/mol
Exact Mass564.17
IUPAC Name3-cyano-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(C#N)c1)C1=NC=C(c2ccccc2)[NH2+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C24H26N4O3S.C2HF3O2/c1-18(29)9-4-2-7-14-22(24-26-17-23(27-24)20-11-5-3-6-12-20)28-32(30,31)21-13-8-10-19(15-21)16-25;3-2(4,5)1(6)7/h3,5-6,8,10-13,15,17,22,28H,2,4,7,9,14H2,1H3,(H,26,27);(H,6,7)/t22-;/m0./s1
InChIKeyNBXJLKYXKDBFJB-FTBISJDPSA-N
XLogP2.02
TPSA156.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.59
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-cyano-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-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate (CID 87331983) is 3-cyano-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-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-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(C#N)c1)C1=NC=C(c2ccccc2)[NH2+]1.O=C([O-])C(F)(F)F.
What is the InChIKey of 3-cyano-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate?
The InChIKey is NBXJLKYXKDBFJB-FTBISJDPSA-N. The full InChI is InChI=1S/C24H26N4O3S.C2HF3O2/c1-18(29)9-4-2-7-14-22(24-26-17-23(27-24)20-11-5-3-6-12-20)28-32(30,31)21-13-8-10-19(15-21)16-25;3-2(4,5)1(6)7/h3,5-6,8,10-13,15,17,22,28H,2,4,7,9,14H2,1H3,(H,26,27);(H,6,7)/t22-;/m0./s1.
What are the key properties of 3-cyano-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate?
3-cyano-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate has a molecular weight of 564.59 g/mol, XLogP of 2.02, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 87331983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).