2-butyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]-5-(2,2,2-trifluoroethylsulfanyl)imidazole-4-carboxylic acid

C27H31F3N4O5S2 — CID 10008911

IUPAC2-butyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]-5-(2,2,2-trifluoroethylsulfanyl)imidazole-4-carboxylic acid
SMILESCCCCc1nc(SCC(F)(F)F)c(C(=O)O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)NCCC)cc1
InChIInChI=1S/C27H31F3N4O5S2/c1-3-5-10-22-32-24(40-17-27(28,29)30)23(25(35)36)34(22)16-18-11-13-19(14-12-18)20-8-6-7-9-21(20)41(38,39)33-26(37)31-15-4-2/h6-9,11-14H,3-5,10,15-17H2,1-2H3,(H,35,36)(H2,31,33,37)
InChIKeyJJYRPTVJIWGQFX-UHFFFAOYSA-N
MW612.70 g/mol
LogP5.69
Rot. Bonds13

About 2-butyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]-5-(2,2,2-trifluoroethylsulfanyl)imidazole-4-carboxylic acid

2-butyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]-5-(2,2,2-trifluoroethylsulfanyl)imidazole-4-carboxylic acid (PubChem CID 10008911) has the molecular formula C27H31F3N4O5S2 and a molecular weight of 612.70 g/mol. Its IUPAC name is 2-butyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]-5-(2,2,2-trifluoroethylsulfanyl)imidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-butyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]-5-(2,2,2-trifluoroethylsulfanyl)imidazole-4-carboxylic acid
PubChem CID10008911
Molecular FormulaC27H31F3N4O5S2
Molecular Weight612.70 g/mol
Exact Mass612.17
IUPAC Name2-butyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]-5-(2,2,2-trifluoroethylsulfanyl)imidazole-4-carboxylic acid
SMILESCCCCc1nc(SCC(F)(F)F)c(C(=O)O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)NCCC)cc1
InChIInChI=1S/C27H31F3N4O5S2/c1-3-5-10-22-32-24(40-17-27(28,29)30)23(25(35)36)34(22)16-18-11-13-19(14-12-18)20-8-6-7-9-21(20)41(38,39)33-26(37)31-15-4-2/h6-9,11-14H,3-5,10,15-17H2,1-2H3,(H,35,36)(H2,31,33,37)
InChIKeyJJYRPTVJIWGQFX-UHFFFAOYSA-N
XLogP5.69
TPSA130.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.70
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-butyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]-5-(2,2,2-trifluoroethylsulfanyl)imidazole-4-carboxylic acid with MolForge

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Related Compounds

3-(2''-Propylaminocarbonylsulfamoyl-biphenyl-4-ylmethyl)-5-methylsulfanyl-2-propyl-3H-imidazole-4-carboxylic acid
CID 9807029
Fonsartan free acid
CID 9809280
2-Butyl-5-methylsulfanyl-3-[[4-[2-[(2-phenylacetyl)sulfamoyl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 10053916
2-Butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxamide
CID 10370151
ethyl 2-butyl-4-(methylthio)-1-[[2'-[[[(propylamino)-carbonyl]-amino]-sulfonyl]-(1,1'-biphenyl)-4-yl]-methyl]-1H-imidazole-5-carboxylate
CID 10393298
Potassium;2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 23666226
2-Butyl-5-methylsulfanyl-3-[[4-[2-(trifluoromethylsulfonylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 9985883
Benzyl 2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 9986534
2-Butyl-5-(difluoromethylsulfanyl)-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 10008410
2-Butyl-5-(4-hydroxybutylsulfanyl)-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 10031529
2-Butyl-3-[[4-[2-(ethoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylic acid
CID 10052763
2-Butyl-5-(methylsulfanylmethylsulfanyl)-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 10077138

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]-5-(2,2,2-trifluoroethylsulfanyl)imidazole-4-carboxylic acid?
The IUPAC name of 2-butyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]-5-(2,2,2-trifluoroethylsulfanyl)imidazole-4-carboxylic acid (CID 10008911) is 2-butyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]-5-(2,2,2-trifluoroethylsulfanyl)imidazole-4-carboxylic acid.
What is the SMILES notation for 2-butyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]-5-(2,2,2-trifluoroethylsulfanyl)imidazole-4-carboxylic acid?
The canonical SMILES for 2-butyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]-5-(2,2,2-trifluoroethylsulfanyl)imidazole-4-carboxylic acid is CCCCc1nc(SCC(F)(F)F)c(C(=O)O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)NCCC)cc1.
What is the InChIKey of 2-butyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]-5-(2,2,2-trifluoroethylsulfanyl)imidazole-4-carboxylic acid?
The InChIKey is JJYRPTVJIWGQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N4O5S2/c1-3-5-10-22-32-24(40-17-27(28,29)30)23(25(35)36)34(22)16-18-11-13-19(14-12-18)20-8-6-7-9-21(20)41(38,39)33-26(37)31-15-4-2/h6-9,11-14H,3-5,10,15-17H2,1-2H3,(H,35,36)(H2,31,33,37).
What are the key properties of 2-butyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]-5-(2,2,2-trifluoroethylsulfanyl)imidazole-4-carboxylic acid?
2-butyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]-5-(2,2,2-trifluoroethylsulfanyl)imidazole-4-carboxylic acid has a molecular weight of 612.70 g/mol, XLogP of 5.69, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]-5-(2,2,2-trifluoroethylsulfanyl)imidazole-4-carboxylic acid is sourced from PubChem (CID 10008911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).