1-cyclohexyl-2-[4-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid

C34H32N4O5S — CID 23515608

IUPAC1-cyclohexyl-2-[4-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc(NC(=O)c3ccc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)cc3)cc2)cc1
InChIInChI=1S/C34H32N4O5S/c1-22-7-18-29(19-8-22)44(42,43)37-27-16-14-26(15-17-27)35-33(39)24-11-9-23(10-12-24)32-36-30-21-25(34(40)41)13-20-31(30)38(32)28-5-3-2-4-6-28/h7-21,28,37H,2-6H2,1H3,(H,35,39)(H,40,41)
InChIKeyZGGVMFWYZHFFJV-UHFFFAOYSA-N
MW608.72 g/mol
LogP7.27
Rot. Bonds8

About 1-cyclohexyl-2-[4-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid

1-cyclohexyl-2-[4-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid (PubChem CID 23515608) has the molecular formula C34H32N4O5S and a molecular weight of 608.72 g/mol. Its IUPAC name is 1-cyclohexyl-2-[4-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-2-[4-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid
PubChem CID23515608
Molecular FormulaC34H32N4O5S
Molecular Weight608.72 g/mol
Exact Mass608.21
IUPAC Name1-cyclohexyl-2-[4-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc(NC(=O)c3ccc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)cc3)cc2)cc1
InChIInChI=1S/C34H32N4O5S/c1-22-7-18-29(19-8-22)44(42,43)37-27-16-14-26(15-17-27)35-33(39)24-11-9-23(10-12-24)32-36-30-21-25(34(40)41)13-20-31(30)38(32)28-5-3-2-4-6-28/h7-21,28,37H,2-6H2,1H3,(H,35,39)(H,40,41)
InChIKeyZGGVMFWYZHFFJV-UHFFFAOYSA-N
XLogP7.27
TPSA130.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.72
LogP ≤ 57.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

Dabigatran metabolite M324
CID 69624070
methyl 2-[1-[(4-phenylphenyl)sulfonylamino]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxylate
CID 44413045
2-[4-[[2-Butyl-5-(cyclohexylsulfamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 44570305
4''-((6-(1-phenylpropylcarbamoyl)-2-propyl-1H-benzo[d]imidazol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 46232959
2-[4-[[5-(1-Phenylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 76310606
2-(3-{[2-(5-Carbamoyl-1H-benzoimidazol-2-ylmethyl)-3-methyl-3H-benzoimidazole-5-carbonyl]-amino}-3-carboxy-propionylsulfamoyl)-benzoic acid
CID 489243
2-(3-{[2-(1H-Benzoimidazol-2-ylmethyl)-3-methyl-3H-benzoimidazole-5-carbonyl]-amino}-3-carboxy-propionylsulfamoyl)-benzoic acid
CID 489244
2-(4-(methylsulfonyl)phenylamino)-1-(2-(trifluoromethyl)benzyl)-1H-benzo[d]imidazole-5-carboxylic acid
CID 25165473
2-(4-{[2-(5-Carbamoyl-1H-benzoimidazol-2-ylmethyl)-3-methyl-3H-benzoimidazole-5-carbonyl]-amino}-4-carboxy-butyrylsulfamoyl)-benzoic acid
CID 44315892
2-(4-sulfamoylphenylamino)-1-(2-(trifluoromethyl)benzyl)-1H-benzo[d]imidazole-5-carboxylic acid
CID 25164662
4-[[2-[4-[[2-(4-Ethylsulfonylphenyl)acetyl]amino]phenyl]-6-methylbenzimidazol-1-yl]methyl]benzoic acid
CID 162433849
Methyl 4-[[2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]phenyl]-6-methylbenzimidazol-1-yl]methyl]benzoate
CID 162433892

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[4-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-2-[4-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid (CID 23515608) is 1-cyclohexyl-2-[4-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-2-[4-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-2-[4-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid is Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)c3ccc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)cc3)cc2)cc1.
What is the InChIKey of 1-cyclohexyl-2-[4-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid?
The InChIKey is ZGGVMFWYZHFFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N4O5S/c1-22-7-18-29(19-8-22)44(42,43)37-27-16-14-26(15-17-27)35-33(39)24-11-9-23(10-12-24)32-36-30-21-25(34(40)41)13-20-31(30)38(32)28-5-3-2-4-6-28/h7-21,28,37H,2-6H2,1H3,(H,35,39)(H,40,41).
What are the key properties of 1-cyclohexyl-2-[4-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid?
1-cyclohexyl-2-[4-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid has a molecular weight of 608.72 g/mol, XLogP of 7.27, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[4-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 23515608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).