2-[4-[[2-(4-chlorophenyl)-5-(dimethylsulfamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;hydrochloride

C35H35Cl2N3O5S — CID 69473426

IUPAC2-[4-[[2-(4-chlorophenyl)-5-(dimethylsulfamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;hydrochloride
SMILESCN(C)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)cc2)c1.Cl
InChIInChI=1S/C35H34ClN3O5S.ClH/c1-38(2)45(42,43)30-17-18-31(23-8-13-27(36)14-9-23)26(20-30)22-44-29-15-10-24(11-16-29)34-37-32-21-25(35(40)41)12-19-33(32)39(34)28-6-4-3-5-7-28;/h8-21,28H,3-7,22H2,1-2H3,(H,40,41);1H
InChIKeyMCINQYBBFZSTAW-UHFFFAOYSA-N
MW680.65 g/mol
LogP8.48
Rot. Bonds9

About 2-[4-[[2-(4-chlorophenyl)-5-(dimethylsulfamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;hydrochloride

2-[4-[[2-(4-chlorophenyl)-5-(dimethylsulfamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;hydrochloride (PubChem CID 69473426) has the molecular formula C35H35Cl2N3O5S and a molecular weight of 680.65 g/mol. Its IUPAC name is 2-[4-[[2-(4-chlorophenyl)-5-(dimethylsulfamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name2-[4-[[2-(4-chlorophenyl)-5-(dimethylsulfamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;hydrochloride
PubChem CID69473426
Molecular FormulaC35H35Cl2N3O5S
Molecular Weight680.65 g/mol
Exact Mass679.17
IUPAC Name2-[4-[[2-(4-chlorophenyl)-5-(dimethylsulfamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;hydrochloride
SMILESCN(C)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)cc2)c1.Cl
InChIInChI=1S/C35H34ClN3O5S.ClH/c1-38(2)45(42,43)30-17-18-31(23-8-13-27(36)14-9-23)26(20-30)22-44-29-15-10-24(11-16-29)34-37-32-21-25(35(40)41)12-19-33(32)39(34)28-6-4-3-5-7-28;/h8-21,28H,3-7,22H2,1-2H3,(H,40,41);1H
InChIKeyMCINQYBBFZSTAW-UHFFFAOYSA-N
XLogP8.48
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.65
LogP ≤ 58.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[[2-(4-chlorophenyl)-5-(dimethylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
CID 11845101
2-[4-[[2-(4-chlorophenyl)-5-methylphenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;formamide
CID 142962536
4-(4-chlorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid
CID 6483197
2-[4-[[2-(4-chlorophenyl)-5-(diethylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;hydrochloride
CID 69471361
methyl 2-[4-[[2-(4-chlorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylate
CID 10122322
2-[4-[[2-(4-chlorophenyl)-5-(2-pyridin-4-ylethylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;dihydrochloride
CID 69471953
2-[4-[[2-(4-chlorophenyl)-5-(cyclopropylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;hydrochloride
CID 69469931
2-(4-chlorophenyl)-1-cyclopentylbenzimidazole-5-carboxylic acid
CID 23516040
methyl 2-[4-[[2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylate
CID 91307758
2-[4-[[2-(4-chlorophenyl)-4-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;hydrochloride
CID 69472538
3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(2-phenylphenyl)benzoic acid
CID 6483203
2-[4-[[5-carbamoyl-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-(3-methylcyclohexyl)benzimidazole-5-carboxylic acid
CID 163640152

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(4-chlorophenyl)-5-(dimethylsulfamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;hydrochloride?
The IUPAC name of 2-[4-[[2-(4-chlorophenyl)-5-(dimethylsulfamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;hydrochloride (CID 69473426) is 2-[4-[[2-(4-chlorophenyl)-5-(dimethylsulfamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;hydrochloride.
What is the SMILES notation for 2-[4-[[2-(4-chlorophenyl)-5-(dimethylsulfamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;hydrochloride?
The canonical SMILES for 2-[4-[[2-(4-chlorophenyl)-5-(dimethylsulfamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;hydrochloride is CN(C)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)cc2)c1.Cl.
What is the InChIKey of 2-[4-[[2-(4-chlorophenyl)-5-(dimethylsulfamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;hydrochloride?
The InChIKey is MCINQYBBFZSTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34ClN3O5S.ClH/c1-38(2)45(42,43)30-17-18-31(23-8-13-27(36)14-9-23)26(20-30)22-44-29-15-10-24(11-16-29)34-37-32-21-25(35(40)41)12-19-33(32)39(34)28-6-4-3-5-7-28;/h8-21,28H,3-7,22H2,1-2H3,(H,40,41);1H.
What are the key properties of 2-[4-[[2-(4-chlorophenyl)-5-(dimethylsulfamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;hydrochloride?
2-[4-[[2-(4-chlorophenyl)-5-(dimethylsulfamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;hydrochloride has a molecular weight of 680.65 g/mol, XLogP of 8.48, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(4-chlorophenyl)-5-(dimethylsulfamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;hydrochloride is sourced from PubChem (CID 69473426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).