4-[[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]sulfamoyl]benzoic acid;2,2,2-trifluoroacetate

C26H28F3N3O7S — CID 87331513

IUPAC4-[[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]sulfamoyl]benzoic acid;2,2,2-trifluoroacetate
SMILESCC(=O)CCCCC[C@H](NS(=O)(=O)c1ccc(C(=O)O)cc1)C1=NC=C(c2ccccc2)[NH2+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C24H27N3O5S.C2HF3O2/c1-17(28)8-4-2-7-11-21(23-25-16-22(26-23)18-9-5-3-6-10-18)27-33(31,32)20-14-12-19(13-15-20)24(29)30;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,29,30);(H,6,7)/t21-;/m0./s1
InChIKeyIERJKWNCVOFCSA-BOXHHOBZSA-N
MW583.59 g/mol
LogP1.84
Rot. Bonds12

About 4-[[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]sulfamoyl]benzoic acid;2,2,2-trifluoroacetate

4-[[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]sulfamoyl]benzoic acid;2,2,2-trifluoroacetate (PubChem CID 87331513) has the molecular formula C26H28F3N3O7S and a molecular weight of 583.59 g/mol. Its IUPAC name is 4-[[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]sulfamoyl]benzoic acid;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name4-[[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]sulfamoyl]benzoic acid;2,2,2-trifluoroacetate
PubChem CID87331513
Molecular FormulaC26H28F3N3O7S
Molecular Weight583.59 g/mol
Exact Mass583.16
IUPAC Name4-[[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]sulfamoyl]benzoic acid;2,2,2-trifluoroacetate
SMILESCC(=O)CCCCC[C@H](NS(=O)(=O)c1ccc(C(=O)O)cc1)C1=NC=C(c2ccccc2)[NH2+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C24H27N3O5S.C2HF3O2/c1-17(28)8-4-2-7-11-21(23-25-16-22(26-23)18-9-5-3-6-10-18)27-33(31,32)20-14-12-19(13-15-20)24(29)30;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,29,30);(H,6,7)/t21-;/m0./s1
InChIKeyIERJKWNCVOFCSA-BOXHHOBZSA-N
XLogP1.84
TPSA169.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.59
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-Oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenylpyridin-3-yl]sulfamoyl]benzoic acid
CID 10460840
4-[[6-Oxo-1-[2-oxo-2-[(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)amino]ethyl]-2-phenylpyrimidin-5-yl]sulfamoyl]benzoic acid
CID 21851401
4-[[2-oxo-4-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-1H-pyridin-3-yl]sulfamoyl]benzoic acid
CID 67821138
N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate
CID 87331272
N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-4-sulfamoylbenzamide;2,2,2-trifluoroacetate
CID 87332063

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]sulfamoyl]benzoic acid;2,2,2-trifluoroacetate?
The IUPAC name of 4-[[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]sulfamoyl]benzoic acid;2,2,2-trifluoroacetate (CID 87331513) is 4-[[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]sulfamoyl]benzoic acid;2,2,2-trifluoroacetate.
What is the SMILES notation for 4-[[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]sulfamoyl]benzoic acid;2,2,2-trifluoroacetate?
The canonical SMILES for 4-[[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]sulfamoyl]benzoic acid;2,2,2-trifluoroacetate is CC(=O)CCCCC[C@H](NS(=O)(=O)c1ccc(C(=O)O)cc1)C1=NC=C(c2ccccc2)[NH2+]1.O=C([O-])C(F)(F)F.
What is the InChIKey of 4-[[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]sulfamoyl]benzoic acid;2,2,2-trifluoroacetate?
The InChIKey is IERJKWNCVOFCSA-BOXHHOBZSA-N. The full InChI is InChI=1S/C24H27N3O5S.C2HF3O2/c1-17(28)8-4-2-7-11-21(23-25-16-22(26-23)18-9-5-3-6-10-18)27-33(31,32)20-14-12-19(13-15-20)24(29)30;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,29,30);(H,6,7)/t21-;/m0./s1.
What are the key properties of 4-[[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]sulfamoyl]benzoic acid;2,2,2-trifluoroacetate?
4-[[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]sulfamoyl]benzoic acid;2,2,2-trifluoroacetate has a molecular weight of 583.59 g/mol, XLogP of 1.84, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]sulfamoyl]benzoic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 87331513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).