2-butyl-N-(cyclohexylmethyl)-3-[[4-[2-(methylsulfonylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide

C34H40N4O4S — CID 54070946

IUPAC2-butyl-N-(cyclohexylmethyl)-3-[[4-[2-(methylsulfonylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
SMILESCCCCc1nc2ccc(C(=O)NCC3CCCCC3)cc2n1Cc1ccc(-c2ccccc2C(=O)NS(C)(=O)=O)cc1
InChIInChI=1S/C34H40N4O4S/c1-3-4-14-32-36-30-20-19-27(33(39)35-22-24-10-6-5-7-11-24)21-31(30)38(32)23-25-15-17-26(18-16-25)28-12-8-9-13-29(28)34(40)37-43(2,41)42/h8-9,12-13,15-21,24H,3-7,10-11,14,22-23H2,1-2H3,(H,35,39)(H,37,40)
InChIKeyMGJWQDVRLRKTFC-UHFFFAOYSA-N
MW600.79 g/mol
LogP6.09
Rot. Bonds11

About 2-butyl-N-(cyclohexylmethyl)-3-[[4-[2-(methylsulfonylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide

2-butyl-N-(cyclohexylmethyl)-3-[[4-[2-(methylsulfonylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide (PubChem CID 54070946) has the molecular formula C34H40N4O4S and a molecular weight of 600.79 g/mol. Its IUPAC name is 2-butyl-N-(cyclohexylmethyl)-3-[[4-[2-(methylsulfonylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-butyl-N-(cyclohexylmethyl)-3-[[4-[2-(methylsulfonylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
PubChem CID54070946
Molecular FormulaC34H40N4O4S
Molecular Weight600.79 g/mol
Exact Mass600.28
IUPAC Name2-butyl-N-(cyclohexylmethyl)-3-[[4-[2-(methylsulfonylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
SMILESCCCCc1nc2ccc(C(=O)NCC3CCCCC3)cc2n1Cc1ccc(-c2ccccc2C(=O)NS(C)(=O)=O)cc1
InChIInChI=1S/C34H40N4O4S/c1-3-4-14-32-36-30-20-19-27(33(39)35-22-24-10-6-5-7-11-24)21-31(30)38(32)23-25-15-17-26(18-16-25)28-12-8-9-13-29(28)34(40)37-43(2,41)42/h8-9,12-13,15-21,24H,3-7,10-11,14,22-23H2,1-2H3,(H,35,39)(H,37,40)
InChIKeyMGJWQDVRLRKTFC-UHFFFAOYSA-N
XLogP6.09
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.79
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-butyl-N-cyclohexyl-3-[[4-[2-(trifluoromethylsulfonylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
CID 54003363
2-[4-[[2-butyl-6-(cyclohexylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15104377
tert-butyl 2-[4-[[2-butyl-6-(2-cyclohexylethylamino)benzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572787
tert-butyl 2-[4-[[6-(2-anilinoethylcarbamoyl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572326
2-butyl-N-(2-hydroxycyclohexyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
CID 15661987
6-[[2-butyl-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carbonyl]amino]hexanoic acid
CID 67572277
2-[4-[[2-butyl-6-[butyl(methyl)carbamoyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15104378
2-[4-[[2-butyl-6-[3-cyclohexylpropyl(methylcarbamoyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 54502111
2-[4-[[6-(azocan-1-yl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15661952
2-[4-[[6-(azepan-1-yl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15661956
[2-[4-[[2-butyl-6-(phenylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] N-methylsulfonylcarbamate
CID 67756255
[2-[4-[[2-butyl-6-(cyclohexanecarbonylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67757642

Frequently Asked Questions

What is the IUPAC name of 2-butyl-N-(cyclohexylmethyl)-3-[[4-[2-(methylsulfonylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide?
The IUPAC name of 2-butyl-N-(cyclohexylmethyl)-3-[[4-[2-(methylsulfonylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide (CID 54070946) is 2-butyl-N-(cyclohexylmethyl)-3-[[4-[2-(methylsulfonylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-butyl-N-(cyclohexylmethyl)-3-[[4-[2-(methylsulfonylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide?
The canonical SMILES for 2-butyl-N-(cyclohexylmethyl)-3-[[4-[2-(methylsulfonylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide is CCCCc1nc2ccc(C(=O)NCC3CCCCC3)cc2n1Cc1ccc(-c2ccccc2C(=O)NS(C)(=O)=O)cc1.
What is the InChIKey of 2-butyl-N-(cyclohexylmethyl)-3-[[4-[2-(methylsulfonylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide?
The InChIKey is MGJWQDVRLRKTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N4O4S/c1-3-4-14-32-36-30-20-19-27(33(39)35-22-24-10-6-5-7-11-24)21-31(30)38(32)23-25-15-17-26(18-16-25)28-12-8-9-13-29(28)34(40)37-43(2,41)42/h8-9,12-13,15-21,24H,3-7,10-11,14,22-23H2,1-2H3,(H,35,39)(H,37,40).
What are the key properties of 2-butyl-N-(cyclohexylmethyl)-3-[[4-[2-(methylsulfonylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide?
2-butyl-N-(cyclohexylmethyl)-3-[[4-[2-(methylsulfonylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide has a molecular weight of 600.79 g/mol, XLogP of 6.09, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-N-(cyclohexylmethyl)-3-[[4-[2-(methylsulfonylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 54070946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).