N-[4-[[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]sulfamoyl]phenyl]acetamide;2,2,2-trifluoroacetate

C27H31F3N4O6S — CID 67269097

IUPACN-[4-[[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]sulfamoyl]phenyl]acetamide;2,2,2-trifluoroacetate
SMILESCC(=O)CCCCC[C@H](NS(=O)(=O)c1ccc(NC(C)=O)cc1)c1[nH]c(-c2ccccc2)c[nH+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C25H30N4O4S.C2HF3O2/c1-18(30)9-5-3-8-12-23(25-26-17-24(28-25)20-10-6-4-7-11-20)29-34(32,33)22-15-13-21(14-16-22)27-19(2)31;3-2(4,5)1(6)7/h4,6-7,10-11,13-17,23,29H,3,5,8-9,12H2,1-2H3,(H,26,28)(H,27,31);(H,6,7)/t23-;/m0./s1
InChIKeyJWJYXZODCWGFNU-BQAIUKQQSA-N
MW596.63 g/mol
LogP3.31
Rot. Bonds12

About N-[4-[[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]sulfamoyl]phenyl]acetamide;2,2,2-trifluoroacetate

N-[4-[[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]sulfamoyl]phenyl]acetamide;2,2,2-trifluoroacetate (PubChem CID 67269097) has the molecular formula C27H31F3N4O6S and a molecular weight of 596.63 g/mol. Its IUPAC name is N-[4-[[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]sulfamoyl]phenyl]acetamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound NameN-[4-[[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]sulfamoyl]phenyl]acetamide;2,2,2-trifluoroacetate
PubChem CID67269097
Molecular FormulaC27H31F3N4O6S
Molecular Weight596.63 g/mol
Exact Mass596.19
IUPAC NameN-[4-[[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]sulfamoyl]phenyl]acetamide;2,2,2-trifluoroacetate
SMILESCC(=O)CCCCC[C@H](NS(=O)(=O)c1ccc(NC(C)=O)cc1)c1[nH]c(-c2ccccc2)c[nH+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C25H30N4O4S.C2HF3O2/c1-18(30)9-5-3-8-12-23(25-26-17-24(28-25)20-10-6-4-7-11-20)29-34(32,33)22-15-13-21(14-16-22)27-19(2)31;3-2(4,5)1(6)7/h4,6-7,10-11,13-17,23,29H,3,5,8-9,12H2,1-2H3,(H,26,28)(H,27,31);(H,6,7)/t23-;/m0./s1
InChIKeyJWJYXZODCWGFNU-BQAIUKQQSA-N
XLogP3.31
TPSA162.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.63
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[4-[[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]sulfamoyl]phenyl]acetamide;2,2,2-trifluoroacetate?
The IUPAC name of N-[4-[[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]sulfamoyl]phenyl]acetamide;2,2,2-trifluoroacetate (CID 67269097) is N-[4-[[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]sulfamoyl]phenyl]acetamide;2,2,2-trifluoroacetate.
What is the SMILES notation for N-[4-[[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]sulfamoyl]phenyl]acetamide;2,2,2-trifluoroacetate?
The canonical SMILES for N-[4-[[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]sulfamoyl]phenyl]acetamide;2,2,2-trifluoroacetate is CC(=O)CCCCC[C@H](NS(=O)(=O)c1ccc(NC(C)=O)cc1)c1[nH]c(-c2ccccc2)c[nH+]1.O=C([O-])C(F)(F)F.
What is the InChIKey of N-[4-[[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]sulfamoyl]phenyl]acetamide;2,2,2-trifluoroacetate?
The InChIKey is JWJYXZODCWGFNU-BQAIUKQQSA-N. The full InChI is InChI=1S/C25H30N4O4S.C2HF3O2/c1-18(30)9-5-3-8-12-23(25-26-17-24(28-25)20-10-6-4-7-11-20)29-34(32,33)22-15-13-21(14-16-22)27-19(2)31;3-2(4,5)1(6)7/h4,6-7,10-11,13-17,23,29H,3,5,8-9,12H2,1-2H3,(H,26,28)(H,27,31);(H,6,7)/t23-;/m0./s1.
What are the key properties of N-[4-[[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]sulfamoyl]phenyl]acetamide;2,2,2-trifluoroacetate?
N-[4-[[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]sulfamoyl]phenyl]acetamide;2,2,2-trifluoroacetate has a molecular weight of 596.63 g/mol, XLogP of 3.31, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]sulfamoyl]phenyl]acetamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 67269097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).