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

C30H29F3N4O5S — CID 87331685

IUPAC4-cyano-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]benzenesulfonamide;2,2,2-trifluoroacetate
SMILESCC(=O)CCCCC[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C1=NC=C(c2ccc3ccccc3c2)[NH2+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C28H28N4O3S.C2HF3O2/c1-20(33)7-3-2-4-10-26(32-36(34,35)25-15-11-21(18-29)12-16-25)28-30-19-27(31-28)24-14-13-22-8-5-6-9-23(22)17-24;3-2(4,5)1(6)7/h5-6,8-9,11-17,19,26,32H,2-4,7,10H2,1H3,(H,30,31);(H,6,7)/t26-;/m0./s1
InChIKeyHDGCIHHMRFWEIV-SNYZSRNZSA-N
MW614.65 g/mol
LogP3.17
Rot. Bonds11

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

4-cyano-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]benzenesulfonamide;2,2,2-trifluoroacetate (PubChem CID 87331685) has the molecular formula C30H29F3N4O5S and a molecular weight of 614.65 g/mol. Its IUPAC name is 4-cyano-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]benzenesulfonamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name4-cyano-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]benzenesulfonamide;2,2,2-trifluoroacetate
PubChem CID87331685
Molecular FormulaC30H29F3N4O5S
Molecular Weight614.65 g/mol
Exact Mass614.18
IUPAC Name4-cyano-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]benzenesulfonamide;2,2,2-trifluoroacetate
SMILESCC(=O)CCCCC[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C1=NC=C(c2ccc3ccccc3c2)[NH2+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C28H28N4O3S.C2HF3O2/c1-20(33)7-3-2-4-10-26(32-36(34,35)25-15-11-21(18-29)12-16-25)28-30-19-27(31-28)24-14-13-22-8-5-6-9-23(22)17-24;3-2(4,5)1(6)7/h5-6,8-9,11-17,19,26,32H,2-4,7,10H2,1H3,(H,30,31);(H,6,7)/t26-;/m0./s1
InChIKeyHDGCIHHMRFWEIV-SNYZSRNZSA-N
XLogP3.17
TPSA156.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.65
LogP ≤ 53.17
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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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
2-[(1S)-1-(dimethylsulfamoylamino)-7-oxononyl]-5-naphthalen-2-yl-1H-imidazol-1-ium;2,2,2-trifluoroacetate
CID 87331383
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
N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]methanesulfonamide;2,2,2-trifluoroacetate
CID 87331666
4-cyano-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate
CID 87331837
dimethyl-[2-[methyl-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]sulfamoyl]amino]ethyl]azanium;2,2,2-trifluoroacetate
CID 87331924
N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]-3-nitrobenzenesulfonamide;2,2,2-trifluoroacetate
CID 87331944
3-cyano-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate
CID 87331983
N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]naphthalene-2-sulfonamide;2,2,2-trifluoroacetate
CID 87332125

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]benzenesulfonamide;2,2,2-trifluoroacetate?
The IUPAC name of 4-cyano-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]benzenesulfonamide;2,2,2-trifluoroacetate (CID 87331685) is 4-cyano-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]benzenesulfonamide;2,2,2-trifluoroacetate.
What is the SMILES notation for 4-cyano-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]benzenesulfonamide;2,2,2-trifluoroacetate?
The canonical SMILES for 4-cyano-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]benzenesulfonamide;2,2,2-trifluoroacetate is CC(=O)CCCCC[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C1=NC=C(c2ccc3ccccc3c2)[NH2+]1.O=C([O-])C(F)(F)F.
What is the InChIKey of 4-cyano-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]benzenesulfonamide;2,2,2-trifluoroacetate?
The InChIKey is HDGCIHHMRFWEIV-SNYZSRNZSA-N. The full InChI is InChI=1S/C28H28N4O3S.C2HF3O2/c1-20(33)7-3-2-4-10-26(32-36(34,35)25-15-11-21(18-29)12-16-25)28-30-19-27(31-28)24-14-13-22-8-5-6-9-23(22)17-24;3-2(4,5)1(6)7/h5-6,8-9,11-17,19,26,32H,2-4,7,10H2,1H3,(H,30,31);(H,6,7)/t26-;/m0./s1.
What are the key properties of 4-cyano-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]benzenesulfonamide;2,2,2-trifluoroacetate?
4-cyano-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]benzenesulfonamide;2,2,2-trifluoroacetate has a molecular weight of 614.65 g/mol, XLogP of 3.17, 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)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]benzenesulfonamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 87331685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).