2-butyl-5-methylsulfanyl-3-[[4-(2-sulfamoylphenyl)phenyl]methyl]imidazole-4-carboxylic acid

C22H25N3O4S2 — CID 10411899

IUPAC2-butyl-5-methylsulfanyl-3-[[4-(2-sulfamoylphenyl)phenyl]methyl]imidazole-4-carboxylic acid
SMILESCCCCc1nc(SC)c(C(=O)O)n1Cc1ccc(-c2ccccc2S(N)(=O)=O)cc1
InChIInChI=1S/C22H25N3O4S2/c1-3-4-9-19-24-21(30-2)20(22(26)27)25(19)14-15-10-12-16(13-11-15)17-7-5-6-8-18(17)31(23,28)29/h5-8,10-13H,3-4,9,14H2,1-2H3,(H,26,27)(H2,23,28,29)
InChIKeyNNRHZARVCNSZMA-UHFFFAOYSA-N
MW459.59 g/mol
LogP4.01
Rot. Bonds9

About 2-butyl-5-methylsulfanyl-3-[[4-(2-sulfamoylphenyl)phenyl]methyl]imidazole-4-carboxylic acid

2-butyl-5-methylsulfanyl-3-[[4-(2-sulfamoylphenyl)phenyl]methyl]imidazole-4-carboxylic acid (PubChem CID 10411899) has the molecular formula C22H25N3O4S2 and a molecular weight of 459.59 g/mol. Its IUPAC name is 2-butyl-5-methylsulfanyl-3-[[4-(2-sulfamoylphenyl)phenyl]methyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-butyl-5-methylsulfanyl-3-[[4-(2-sulfamoylphenyl)phenyl]methyl]imidazole-4-carboxylic acid
PubChem CID10411899
Molecular FormulaC22H25N3O4S2
Molecular Weight459.59 g/mol
Exact Mass459.13
IUPAC Name2-butyl-5-methylsulfanyl-3-[[4-(2-sulfamoylphenyl)phenyl]methyl]imidazole-4-carboxylic acid
SMILESCCCCc1nc(SC)c(C(=O)O)n1Cc1ccc(-c2ccccc2S(N)(=O)=O)cc1
InChIInChI=1S/C22H25N3O4S2/c1-3-4-9-19-24-21(30-2)20(22(26)27)25(19)14-15-10-12-16(13-11-15)17-7-5-6-8-18(17)31(23,28)29/h5-8,10-13H,3-4,9,14H2,1-2H3,(H,26,27)(H2,23,28,29)
InChIKeyNNRHZARVCNSZMA-UHFFFAOYSA-N
XLogP4.01
TPSA115.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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
2-butyl-5-methylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 21479030
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
2-Butyl-5-(difluoromethylsulfanyl)-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 10008410
2-Butyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]-5-(2,2,2-trifluoroethylsulfanyl)imidazole-4-carboxylic acid
CID 10008911
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

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-methylsulfanyl-3-[[4-(2-sulfamoylphenyl)phenyl]methyl]imidazole-4-carboxylic acid?
The IUPAC name of 2-butyl-5-methylsulfanyl-3-[[4-(2-sulfamoylphenyl)phenyl]methyl]imidazole-4-carboxylic acid (CID 10411899) is 2-butyl-5-methylsulfanyl-3-[[4-(2-sulfamoylphenyl)phenyl]methyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 2-butyl-5-methylsulfanyl-3-[[4-(2-sulfamoylphenyl)phenyl]methyl]imidazole-4-carboxylic acid?
The canonical SMILES for 2-butyl-5-methylsulfanyl-3-[[4-(2-sulfamoylphenyl)phenyl]methyl]imidazole-4-carboxylic acid is CCCCc1nc(SC)c(C(=O)O)n1Cc1ccc(-c2ccccc2S(N)(=O)=O)cc1.
What is the InChIKey of 2-butyl-5-methylsulfanyl-3-[[4-(2-sulfamoylphenyl)phenyl]methyl]imidazole-4-carboxylic acid?
The InChIKey is NNRHZARVCNSZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S2/c1-3-4-9-19-24-21(30-2)20(22(26)27)25(19)14-15-10-12-16(13-11-15)17-7-5-6-8-18(17)31(23,28)29/h5-8,10-13H,3-4,9,14H2,1-2H3,(H,26,27)(H2,23,28,29).
What are the key properties of 2-butyl-5-methylsulfanyl-3-[[4-(2-sulfamoylphenyl)phenyl]methyl]imidazole-4-carboxylic acid?
2-butyl-5-methylsulfanyl-3-[[4-(2-sulfamoylphenyl)phenyl]methyl]imidazole-4-carboxylic acid has a molecular weight of 459.59 g/mol, XLogP of 4.01, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-methylsulfanyl-3-[[4-(2-sulfamoylphenyl)phenyl]methyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 10411899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).