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

C26H27F3N4O5S — CID 87331837

IUPAC4-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)c1ccc(C#N)cc1)C1=NC=C(c2ccccc2)[NH2+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C24H26N4O3S.C2HF3O2/c1-18(29)8-4-2-7-11-22(24-26-17-23(27-24)20-9-5-3-6-10-20)28-32(30,31)21-14-12-19(16-25)13-15-21;3-2(4,5)1(6)7/h3,5-6,9-10,12-15,17,22,28H,2,4,7-8,11H2,1H3,(H,26,27);(H,6,7)/t22-;/m0./s1
InChIKeyIFTOARQSVJPHNJ-FTBISJDPSA-N
MW564.59 g/mol
LogP2.02
Rot. Bonds11

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

4-cyano-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate (PubChem CID 87331837) has the molecular formula C26H27F3N4O5S and a molecular weight of 564.59 g/mol. Its IUPAC name is 4-cyano-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name4-cyano-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate
PubChem CID87331837
Molecular FormulaC26H27F3N4O5S
Molecular Weight564.59 g/mol
Exact Mass564.17
IUPAC Name4-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)c1ccc(C#N)cc1)C1=NC=C(c2ccccc2)[NH2+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C24H26N4O3S.C2HF3O2/c1-18(29)8-4-2-7-11-22(24-26-17-23(27-24)20-9-5-3-6-10-20)28-32(30,31)21-14-12-19(16-25)13-15-21;3-2(4,5)1(6)7/h3,5-6,9-10,12-15,17,22,28H,2,4,7-8,11H2,1H3,(H,26,27);(H,6,7)/t22-;/m0./s1
InChIKeyIFTOARQSVJPHNJ-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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Launch Full Analysis

Related Compounds

N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate
CID 87331272
(7S)-7-[(4-cyanophenyl)sulfonylamino]-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)heptanamide;2,2,2-trifluoroacetate
CID 87331353
4-chloro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate
CID 87331588
3-cyano-4-fluoro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate
CID 87331655
4-cyano-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]benzenesulfonamide;2,2,2-trifluoroacetate
CID 87331685
2-fluoro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate
CID 87331834
3,4-difluoro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate
CID 87331850
4-fluoro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate
CID 87331857
N-[(1S)-1-[5-(3-chlorophenyl)-1H-imidazol-1-ium-2-yl]-7-oxooctyl]-4-cyanobenzenesulfonamide;2,2,2-trifluoroacetate
CID 87331929
1,2-dimethyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-1H-imidazol-1-ium-4-sulfonamide;2,2,2-trifluoroacetate
CID 87331946
3-cyano-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate
CID 87331983
3-fluoro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate
CID 87332061

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate?
The IUPAC name of 4-cyano-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate (CID 87331837) is 4-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 4-cyano-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate?
The canonical SMILES for 4-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)c1ccc(C#N)cc1)C1=NC=C(c2ccccc2)[NH2+]1.O=C([O-])C(F)(F)F.
What is the InChIKey of 4-cyano-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate?
The InChIKey is IFTOARQSVJPHNJ-FTBISJDPSA-N. The full InChI is InChI=1S/C24H26N4O3S.C2HF3O2/c1-18(29)8-4-2-7-11-22(24-26-17-23(27-24)20-9-5-3-6-10-20)28-32(30,31)21-14-12-19(16-25)13-15-21;3-2(4,5)1(6)7/h3,5-6,9-10,12-15,17,22,28H,2,4,7-8,11H2,1H3,(H,26,27);(H,6,7)/t22-;/m0./s1.
What are the key properties of 4-cyano-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate?
4-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 4-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 87331837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).