2-[4-[[2-butyl-5-(cyclohexylsulfamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid

C31H35N3O4S — CID 44570305

IUPAC2-[4-[[2-butyl-5-(cyclohexylsulfamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1nc2cc(S(=O)(=O)NC3CCCCC3)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C31H35N3O4S/c1-2-3-13-30-32-28-20-25(39(37,38)33-24-9-5-4-6-10-24)18-19-29(28)34(30)21-22-14-16-23(17-15-22)26-11-7-8-12-27(26)31(35)36/h7-8,11-12,14-20,24,33H,2-6,9-10,13,21H2,1H3,(H,35,36)
InChIKeyYJISKSAPZNMGPI-UHFFFAOYSA-N
MW545.71 g/mol
LogP6.40
Rot. Bonds10

About 2-[4-[[2-butyl-5-(cyclohexylsulfamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[2-butyl-5-(cyclohexylsulfamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 44570305) has the molecular formula C31H35N3O4S and a molecular weight of 545.71 g/mol. Its IUPAC name is 2-[4-[[2-butyl-5-(cyclohexylsulfamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2-butyl-5-(cyclohexylsulfamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID44570305
Molecular FormulaC31H35N3O4S
Molecular Weight545.71 g/mol
Exact Mass545.23
IUPAC Name2-[4-[[2-butyl-5-(cyclohexylsulfamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1nc2cc(S(=O)(=O)NC3CCCCC3)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C31H35N3O4S/c1-2-3-13-30-32-28-20-25(39(37,38)33-24-9-5-4-6-10-24)18-19-29(28)34(30)21-22-14-16-23(17-15-22)26-11-7-8-12-27(26)31(35)36/h7-8,11-12,14-20,24,33H,2-6,9-10,13,21H2,1H3,(H,35,36)
InChIKeyYJISKSAPZNMGPI-UHFFFAOYSA-N
XLogP6.40
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.71
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-butyl-5-(cyclohexylsulfamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2-butyl-5-(cyclohexylsulfamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid (CID 44570305) is 2-[4-[[2-butyl-5-(cyclohexylsulfamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2-butyl-5-(cyclohexylsulfamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2-butyl-5-(cyclohexylsulfamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid is CCCCc1nc2cc(S(=O)(=O)NC3CCCCC3)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[2-butyl-5-(cyclohexylsulfamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is YJISKSAPZNMGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O4S/c1-2-3-13-30-32-28-20-25(39(37,38)33-24-9-5-4-6-10-24)18-19-29(28)34(30)21-22-14-16-23(17-15-22)26-11-7-8-12-27(26)31(35)36/h7-8,11-12,14-20,24,33H,2-6,9-10,13,21H2,1H3,(H,35,36).
What are the key properties of 2-[4-[[2-butyl-5-(cyclohexylsulfamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[2-butyl-5-(cyclohexylsulfamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 545.71 g/mol, XLogP of 6.40, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-butyl-5-(cyclohexylsulfamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 44570305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).