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

C26H27N3O4S — CID 44570215

IUPAC2-[4-[[2-butyl-5-(methylsulfamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1nc2cc(S(=O)(=O)NC)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C26H27N3O4S/c1-3-4-9-25-28-23-16-20(34(32,33)27-2)14-15-24(23)29(25)17-18-10-12-19(13-11-18)21-7-5-6-8-22(21)26(30)31/h5-8,10-16,27H,3-4,9,17H2,1-2H3,(H,30,31)
InChIKeyCMTFLSAUVQBGSJ-UHFFFAOYSA-N
MW477.59 g/mol
LogP4.70
Rot. Bonds9

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

2-[4-[[2-butyl-5-(methylsulfamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 44570215) has the molecular formula C26H27N3O4S and a molecular weight of 477.59 g/mol. Its IUPAC name is 2-[4-[[2-butyl-5-(methylsulfamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2-butyl-5-(methylsulfamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID44570215
Molecular FormulaC26H27N3O4S
Molecular Weight477.59 g/mol
Exact Mass477.17
IUPAC Name2-[4-[[2-butyl-5-(methylsulfamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1nc2cc(S(=O)(=O)NC)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C26H27N3O4S/c1-3-4-9-25-28-23-16-20(34(32,33)27-2)14-15-24(23)29(25)17-18-10-12-19(13-11-18)21-7-5-6-8-22(21)26(30)31/h5-8,10-16,27H,3-4,9,17H2,1-2H3,(H,30,31)
InChIKeyCMTFLSAUVQBGSJ-UHFFFAOYSA-N
XLogP4.70
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 54.70
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-(methylsulfamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2-butyl-5-(methylsulfamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid (CID 44570215) is 2-[4-[[2-butyl-5-(methylsulfamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2-butyl-5-(methylsulfamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2-butyl-5-(methylsulfamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid is CCCCc1nc2cc(S(=O)(=O)NC)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[2-butyl-5-(methylsulfamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is CMTFLSAUVQBGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4S/c1-3-4-9-25-28-23-16-20(34(32,33)27-2)14-15-24(23)29(25)17-18-10-12-19(13-11-18)21-7-5-6-8-22(21)26(30)31/h5-8,10-16,27H,3-4,9,17H2,1-2H3,(H,30,31).
What are the key properties of 2-[4-[[2-butyl-5-(methylsulfamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[2-butyl-5-(methylsulfamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 477.59 g/mol, XLogP of 4.70, 9 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-(methylsulfamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 44570215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).