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

C25H27ClF3N3O5S — CID 87331588

IUPAC4-chloro-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(Cl)cc1)C1=NC=C(c2ccccc2)[NH2+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C23H26ClN3O3S.C2HF3O2/c1-17(28)8-4-2-7-11-21(27-31(29,30)20-14-12-19(24)13-15-20)23-25-16-22(26-23)18-9-5-3-6-10-18;3-2(4,5)1(6)7/h3,5-6,9-10,12-16,21,27H,2,4,7-8,11H2,1H3,(H,25,26);(H,6,7)/t21-;/m0./s1
InChIKeyCOIRCLUEOMXLDH-BOXHHOBZSA-N
MW574.02 g/mol
LogP2.80
Rot. Bonds11

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

4-chloro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate (PubChem CID 87331588) has the molecular formula C25H27ClF3N3O5S and a molecular weight of 574.02 g/mol. Its IUPAC name is 4-chloro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name4-chloro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate
PubChem CID87331588
Molecular FormulaC25H27ClF3N3O5S
Molecular Weight574.02 g/mol
Exact Mass573.13
IUPAC Name4-chloro-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(Cl)cc1)C1=NC=C(c2ccccc2)[NH2+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C23H26ClN3O3S.C2HF3O2/c1-17(28)8-4-2-7-11-21(27-31(29,30)20-14-12-19(24)13-15-20)23-25-16-22(26-23)18-9-5-3-6-10-18;3-2(4,5)1(6)7/h3,5-6,9-10,12-16,21,27H,2,4,7-8,11H2,1H3,(H,25,26);(H,6,7)/t21-;/m0./s1
InChIKeyCOIRCLUEOMXLDH-BOXHHOBZSA-N
XLogP2.80
TPSA132.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.02
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-chloro-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

N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate
CID 87331272
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
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
N-[(1S)-1-[5-(3-chlorophenyl)-1H-imidazol-1-ium-2-yl]-7-oxooctyl]-4-cyanobenzenesulfonamide;2,2,2-trifluoroacetate
CID 87331929
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)-1-[5-(3-chlorophenyl)-1H-imidazol-1-ium-2-yl]-7-oxooctyl]-3-nitrobenzenesulfonamide;2,2,2-trifluoroacetate
CID 87331995
3-fluoro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate
CID 87332061
5-chloro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetate
CID 87332213

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate?
The IUPAC name of 4-chloro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate (CID 87331588) is 4-chloro-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-chloro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate?
The canonical SMILES for 4-chloro-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(Cl)cc1)C1=NC=C(c2ccccc2)[NH2+]1.O=C([O-])C(F)(F)F.
What is the InChIKey of 4-chloro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate?
The InChIKey is COIRCLUEOMXLDH-BOXHHOBZSA-N. The full InChI is InChI=1S/C23H26ClN3O3S.C2HF3O2/c1-17(28)8-4-2-7-11-21(27-31(29,30)20-14-12-19(24)13-15-20)23-25-16-22(26-23)18-9-5-3-6-10-18;3-2(4,5)1(6)7/h3,5-6,9-10,12-16,21,27H,2,4,7-8,11H2,1H3,(H,25,26);(H,6,7)/t21-;/m0./s1.
What are the key properties of 4-chloro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate?
4-chloro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate has a molecular weight of 574.02 g/mol, XLogP of 2.80, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 87331588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).