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

C26H27F3N4O5S — CID 67267788

IUPAC2-cyano-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate
SMILESCC(=O)CCCCC[C@H](NS(=O)(=O)c1ccccc1C#N)c1[nH]c(-c2ccccc2)c[nH+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C24H26N4O3S.C2HF3O2/c1-18(29)10-4-2-7-14-21(24-26-17-22(27-24)19-11-5-3-6-12-19)28-32(30,31)23-15-9-8-13-20(23)16-25;3-2(4,5)1(6)7/h3,5-6,8-9,11-13,15,17,21,28H,2,4,7,10,14H2,1H3,(H,26,27);(H,6,7)/t21-;/m0./s1
InChIKeyRMPMCOFZEXTDBA-BOXHHOBZSA-N
MW564.59 g/mol
LogP3.23
Rot. Bonds11

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

2-cyano-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate (PubChem CID 67267788) has the molecular formula C26H27F3N4O5S and a molecular weight of 564.59 g/mol. Its IUPAC name is 2-cyano-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-cyano-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate
PubChem CID67267788
Molecular FormulaC26H27F3N4O5S
Molecular Weight564.59 g/mol
Exact Mass564.17
IUPAC Name2-cyano-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate
SMILESCC(=O)CCCCC[C@H](NS(=O)(=O)c1ccccc1C#N)c1[nH]c(-c2ccccc2)c[nH+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C24H26N4O3S.C2HF3O2/c1-18(29)10-4-2-7-14-21(24-26-17-22(27-24)19-11-5-3-6-12-19)28-32(30,31)23-15-9-8-13-20(23)16-25;3-2(4,5)1(6)7/h3,5-6,8-9,11-13,15,17,21,28H,2,4,7,10,14H2,1H3,(H,26,27);(H,6,7)/t21-;/m0./s1
InChIKeyRMPMCOFZEXTDBA-BOXHHOBZSA-N
XLogP3.23
TPSA157.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.59
LogP ≤ 53.23
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 2-cyano-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate?
The IUPAC name of 2-cyano-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate (CID 67267788) is 2-cyano-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 2-cyano-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate?
The canonical SMILES for 2-cyano-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)c1ccccc1C#N)c1[nH]c(-c2ccccc2)c[nH+]1.O=C([O-])C(F)(F)F.
What is the InChIKey of 2-cyano-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate?
The InChIKey is RMPMCOFZEXTDBA-BOXHHOBZSA-N. The full InChI is InChI=1S/C24H26N4O3S.C2HF3O2/c1-18(29)10-4-2-7-14-21(24-26-17-22(27-24)19-11-5-3-6-12-19)28-32(30,31)23-15-9-8-13-20(23)16-25;3-2(4,5)1(6)7/h3,5-6,8-9,11-13,15,17,21,28H,2,4,7,10,14H2,1H3,(H,26,27);(H,6,7)/t21-;/m0./s1.
What are the key properties of 2-cyano-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate?
2-cyano-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate has a molecular weight of 564.59 g/mol, XLogP of 3.23, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 67267788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).