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

C26H29F3N4O6S — CID 87332063

IUPACN-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-4-sulfamoylbenzamide;2,2,2-trifluoroacetate
SMILESCC(=O)CCCCC[C@H](NC(=O)c1ccc(S(N)(=O)=O)cc1)C1=NC=C(c2ccccc2)[NH2+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C24H28N4O4S.C2HF3O2/c1-17(29)8-4-2-7-11-21(23-26-16-22(27-23)18-9-5-3-6-10-18)28-24(30)19-12-14-20(15-13-19)33(25,31)32;3-2(4,5)1(6)7/h3,5-6,9-10,12-16,21H,2,4,7-8,11H2,1H3,(H,26,27)(H,28,30)(H2,25,31,32);(H,6,7)/t21-;/m0./s1
InChIKeyWTWHJYKFUUAYHP-BOXHHOBZSA-N
MW582.60 g/mol
LogP1.24
Rot. Bonds11

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

N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-4-sulfamoylbenzamide;2,2,2-trifluoroacetate (PubChem CID 87332063) has the molecular formula C26H29F3N4O6S and a molecular weight of 582.60 g/mol. Its IUPAC name is N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-4-sulfamoylbenzamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound NameN-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-4-sulfamoylbenzamide;2,2,2-trifluoroacetate
PubChem CID87332063
Molecular FormulaC26H29F3N4O6S
Molecular Weight582.60 g/mol
Exact Mass582.18
IUPAC NameN-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-4-sulfamoylbenzamide;2,2,2-trifluoroacetate
SMILESCC(=O)CCCCC[C@H](NC(=O)c1ccc(S(N)(=O)=O)cc1)C1=NC=C(c2ccccc2)[NH2+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C24H28N4O4S.C2HF3O2/c1-17(29)8-4-2-7-11-21(23-26-16-22(27-23)18-9-5-3-6-10-18)28-24(30)19-12-14-20(15-13-19)33(25,31)32;3-2(4,5)1(6)7/h3,5-6,9-10,12-16,21H,2,4,7-8,11H2,1H3,(H,26,27)(H,28,30)(H2,25,31,32);(H,6,7)/t21-;/m0./s1
InChIKeyWTWHJYKFUUAYHP-BOXHHOBZSA-N
XLogP1.24
TPSA175.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.60
LogP ≤ 51.24
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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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-4-sulfamoylbenzamide;2,2,2-trifluoroacetate?
The IUPAC name of N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-4-sulfamoylbenzamide;2,2,2-trifluoroacetate (CID 87332063) is N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-4-sulfamoylbenzamide;2,2,2-trifluoroacetate.
What is the SMILES notation for N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-4-sulfamoylbenzamide;2,2,2-trifluoroacetate?
The canonical SMILES for N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-4-sulfamoylbenzamide;2,2,2-trifluoroacetate is CC(=O)CCCCC[C@H](NC(=O)c1ccc(S(N)(=O)=O)cc1)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]-4-sulfamoylbenzamide;2,2,2-trifluoroacetate?
The InChIKey is WTWHJYKFUUAYHP-BOXHHOBZSA-N. The full InChI is InChI=1S/C24H28N4O4S.C2HF3O2/c1-17(29)8-4-2-7-11-21(23-26-16-22(27-23)18-9-5-3-6-10-18)28-24(30)19-12-14-20(15-13-19)33(25,31)32;3-2(4,5)1(6)7/h3,5-6,9-10,12-16,21H,2,4,7-8,11H2,1H3,(H,26,27)(H,28,30)(H2,25,31,32);(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]-4-sulfamoylbenzamide;2,2,2-trifluoroacetate?
N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-4-sulfamoylbenzamide;2,2,2-trifluoroacetate has a molecular weight of 582.60 g/mol, XLogP of 1.24, 11 rotatable bonds, 3 hydrogen bond donors, and 7 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]-4-sulfamoylbenzamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 87332063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).