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

C25H28F3N3O5S — CID 87331272

IUPACN-[(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)c1ccccc1)C1=NC=C(c2ccccc2)[NH2+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C23H27N3O3S.C2HF3O2/c1-18(27)11-5-2-10-16-21(26-30(28,29)20-14-8-4-9-15-20)23-24-17-22(25-23)19-12-6-3-7-13-19;3-2(4,5)1(6)7/h3-4,6-9,12-15,17,21,26H,2,5,10-11,16H2,1H3,(H,24,25);(H,6,7)/t21-;/m0./s1
InChIKeySMKIKPVZNNUQLN-BOXHHOBZSA-N
MW539.58 g/mol
LogP2.15
Rot. Bonds11

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

N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate (PubChem CID 87331272) has the molecular formula C25H28F3N3O5S and a molecular weight of 539.58 g/mol. Its IUPAC name is N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound NameN-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate
PubChem CID87331272
Molecular FormulaC25H28F3N3O5S
Molecular Weight539.58 g/mol
Exact Mass539.17
IUPAC NameN-[(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)c1ccccc1)C1=NC=C(c2ccccc2)[NH2+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C23H27N3O3S.C2HF3O2/c1-18(27)11-5-2-10-16-21(26-30(28,29)20-14-8-4-9-15-20)23-24-17-22(25-23)19-12-6-3-7-13-19;3-2(4,5)1(6)7/h3-4,6-9,12-15,17,21,26H,2,5,10-11,16H2,1H3,(H,24,25);(H,6,7)/t21-;/m0./s1
InChIKeySMKIKPVZNNUQLN-BOXHHOBZSA-N
XLogP2.15
TPSA132.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.58
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1S)-1-Ammonio-7-oxooctyl]-5-phenyl-1H-imidazol-1-ium bis(trifluoroacetate)
CID 86627948
2-[(1S)-1-({[[2-(Dimethylammonio)ethyl](methyl)amino]-sulfonyl}amino)-7-oxooctyl]-5-phenyl-1H-imidazol-1-ium bis(trifluoroacetate)
CID 86627953
4-[[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]sulfamoyl]benzoic acid;2,2,2-trifluoroacetate
CID 87331513
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
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)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]benzenesulfonamide;2,2,2-trifluoroacetate
CID 87331685
2,2,2-trifluoroacetate;1,3,5-trimethyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-1H-pyrazol-1-ium-4-sulfonamide
CID 87331702
2-fluoro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate
CID 87331834
4-cyano-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate
CID 87331837
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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate?
The IUPAC name of N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate (CID 87331272) is 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 N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate?
The canonical SMILES for 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)c1ccccc1)C1=NC=C(c2ccccc2)[NH2+]1.O=C([O-])C(F)(F)F.
What is the InChIKey of N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate?
The InChIKey is SMKIKPVZNNUQLN-BOXHHOBZSA-N. The full InChI is InChI=1S/C23H27N3O3S.C2HF3O2/c1-18(27)11-5-2-10-16-21(26-30(28,29)20-14-8-4-9-15-20)23-24-17-22(25-23)19-12-6-3-7-13-19;3-2(4,5)1(6)7/h3-4,6-9,12-15,17,21,26H,2,5,10-11,16H2,1H3,(H,24,25);(H,6,7)/t21-;/m0./s1.
What are the key properties of N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate?
N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate has a molecular weight of 539.58 g/mol, XLogP of 2.15, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 87331272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).