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

C29H33N3O4S — CID 44570265

IUPAC2-[4-[[2-butyl-5-(butylsulfamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCNS(=O)(=O)c1ccc2c(c1)nc(CCCC)n2Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C29H33N3O4S/c1-3-5-11-28-31-26-19-23(37(35,36)30-18-6-4-2)16-17-27(26)32(28)20-21-12-14-22(15-13-21)24-9-7-8-10-25(24)29(33)34/h7-10,12-17,19,30H,3-6,11,18,20H2,1-2H3,(H,33,34)
InChIKeyLGJDUIYLNPBLTB-UHFFFAOYSA-N
MW519.67 g/mol
LogP5.87
Rot. Bonds12

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

2-[4-[[2-butyl-5-(butylsulfamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 44570265) has the molecular formula C29H33N3O4S and a molecular weight of 519.67 g/mol. Its IUPAC name is 2-[4-[[2-butyl-5-(butylsulfamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2-butyl-5-(butylsulfamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID44570265
Molecular FormulaC29H33N3O4S
Molecular Weight519.67 g/mol
Exact Mass519.22
IUPAC Name2-[4-[[2-butyl-5-(butylsulfamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCNS(=O)(=O)c1ccc2c(c1)nc(CCCC)n2Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C29H33N3O4S/c1-3-5-11-28-31-26-19-23(37(35,36)30-18-6-4-2)16-17-27(26)32(28)20-21-12-14-22(15-13-21)24-9-7-8-10-25(24)29(33)34/h7-10,12-17,19,30H,3-6,11,18,20H2,1-2H3,(H,33,34)
InChIKeyLGJDUIYLNPBLTB-UHFFFAOYSA-N
XLogP5.87
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.67
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-butyl-5-(butylsulfamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2-butyl-5-(butylsulfamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid (CID 44570265) is 2-[4-[[2-butyl-5-(butylsulfamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2-butyl-5-(butylsulfamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2-butyl-5-(butylsulfamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid is CCCCNS(=O)(=O)c1ccc2c(c1)nc(CCCC)n2Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[2-butyl-5-(butylsulfamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is LGJDUIYLNPBLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4S/c1-3-5-11-28-31-26-19-23(37(35,36)30-18-6-4-2)16-17-27(26)32(28)20-21-12-14-22(15-13-21)24-9-7-8-10-25(24)29(33)34/h7-10,12-17,19,30H,3-6,11,18,20H2,1-2H3,(H,33,34).
What are the key properties of 2-[4-[[2-butyl-5-(butylsulfamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[2-butyl-5-(butylsulfamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 519.67 g/mol, XLogP of 5.87, 12 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-(butylsulfamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 44570265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).