3-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-2-butylimidazole-4-carboxylic acid

C23H25N3O5S — CID 68718342

IUPAC3-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-2-butylimidazole-4-carboxylic acid
SMILESCCCCc1ncc(C(=O)O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)=O)cc1
InChIInChI=1S/C23H25N3O5S/c1-3-4-9-22-24-14-20(23(28)29)26(22)15-17-10-12-18(13-11-17)19-7-5-6-8-21(19)32(30,31)25-16(2)27/h5-8,10-14H,3-4,9,15H2,1-2H3,(H,25,27)(H,28,29)
InChIKeyBJACTWZBASIZDF-UHFFFAOYSA-N
MW455.54 g/mol
LogP3.46
Rot. Bonds9

About 3-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-2-butylimidazole-4-carboxylic acid

3-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-2-butylimidazole-4-carboxylic acid (PubChem CID 68718342) has the molecular formula C23H25N3O5S and a molecular weight of 455.54 g/mol. Its IUPAC name is 3-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-2-butylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-2-butylimidazole-4-carboxylic acid
PubChem CID68718342
Molecular FormulaC23H25N3O5S
Molecular Weight455.54 g/mol
Exact Mass455.15
IUPAC Name3-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-2-butylimidazole-4-carboxylic acid
SMILESCCCCc1ncc(C(=O)O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)=O)cc1
InChIInChI=1S/C23H25N3O5S/c1-3-4-9-22-24-14-20(23(28)29)26(22)15-17-10-12-18(13-11-17)19-7-5-6-8-21(19)32(30,31)25-16(2)27/h5-8,10-14H,3-4,9,15H2,1-2H3,(H,25,27)(H,28,29)
InChIKeyBJACTWZBASIZDF-UHFFFAOYSA-N
XLogP3.46
TPSA118.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-2-butyl-N-[(2R)-4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]imidazole-4-carboxamide
CID 87218862
2-butyl-5-phenylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 10461320
2-butyl-5-methylsulfinyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 10325487
1-[2-[4-[(5-acetyl-2-butyl-4-methylsulfanylimidazol-1-yl)methyl]phenyl]phenyl]sulfonyl-3-propylurea
CID 67559771
[2-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonylcarbamic acid
CID 151022583
N-[2-[4-[(2-butyl-5,6-dimethylimidazo[1,2-b][1,2,4]triazol-3-yl)methyl]phenyl]phenyl]sulfonylbenzamide
CID 19779413
2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 10834137
N-[2-[4-[[5-(aminomethyl)-4-ethyl-2-propoxyimidazol-1-yl]methyl]phenyl]phenyl]sulfonylacetamide
CID 68720224
N-[2-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-1-methylpyrrole-2-carboxamide
CID 10233056
methyl 3-[[4-[2-(benzylsulfamoyl)phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate
CID 86745955
2-[2-butyl-3-[[4-[2-(ethoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-5-methylsulfanylimidazol-4-yl]prop-2-enoic acid
CID 139747846
dipotassium;2-butyl-5-methylsulfanyl-3-[[4-[2-[(C-oxido-N-propylcarbonimidoyl)sulfamoyl]phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 11585346

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-2-butylimidazole-4-carboxylic acid?
The IUPAC name of 3-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-2-butylimidazole-4-carboxylic acid (CID 68718342) is 3-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-2-butylimidazole-4-carboxylic acid.
What is the SMILES notation for 3-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-2-butylimidazole-4-carboxylic acid?
The canonical SMILES for 3-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-2-butylimidazole-4-carboxylic acid is CCCCc1ncc(C(=O)O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)=O)cc1.
What is the InChIKey of 3-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-2-butylimidazole-4-carboxylic acid?
The InChIKey is BJACTWZBASIZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5S/c1-3-4-9-22-24-14-20(23(28)29)26(22)15-17-10-12-18(13-11-17)19-7-5-6-8-21(19)32(30,31)25-16(2)27/h5-8,10-14H,3-4,9,15H2,1-2H3,(H,25,27)(H,28,29).
What are the key properties of 3-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-2-butylimidazole-4-carboxylic acid?
3-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-2-butylimidazole-4-carboxylic acid has a molecular weight of 455.54 g/mol, XLogP of 3.46, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-2-butylimidazole-4-carboxylic acid is sourced from PubChem (CID 68718342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).