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

C28H31N3O4S — CID 44570217

IUPAC2-[4-[[2-butyl-5-(propylsulfamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1nc2cc(S(=O)(=O)NCCC)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C28H31N3O4S/c1-3-5-10-27-30-25-18-22(36(34,35)29-17-4-2)15-16-26(25)31(27)19-20-11-13-21(14-12-20)23-8-6-7-9-24(23)28(32)33/h6-9,11-16,18,29H,3-5,10,17,19H2,1-2H3,(H,32,33)
InChIKeyPQEIYRUUBFTDMP-UHFFFAOYSA-N
MW505.64 g/mol
LogP5.48
Rot. Bonds11

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

2-[4-[[2-butyl-5-(propylsulfamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 44570217) has the molecular formula C28H31N3O4S and a molecular weight of 505.64 g/mol. Its IUPAC name is 2-[4-[[2-butyl-5-(propylsulfamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2-butyl-5-(propylsulfamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID44570217
Molecular FormulaC28H31N3O4S
Molecular Weight505.64 g/mol
Exact Mass505.20
IUPAC Name2-[4-[[2-butyl-5-(propylsulfamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1nc2cc(S(=O)(=O)NCCC)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C28H31N3O4S/c1-3-5-10-27-30-25-18-22(36(34,35)29-17-4-2)15-16-26(25)31(27)19-20-11-13-21(14-12-20)23-8-6-7-9-24(23)28(32)33/h6-9,11-16,18,29H,3-5,10,17,19H2,1-2H3,(H,32,33)
InChIKeyPQEIYRUUBFTDMP-UHFFFAOYSA-N
XLogP5.48
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.64
LogP ≤ 55.48
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-(propylsulfamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2-butyl-5-(propylsulfamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid (CID 44570217) is 2-[4-[[2-butyl-5-(propylsulfamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2-butyl-5-(propylsulfamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2-butyl-5-(propylsulfamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid is CCCCc1nc2cc(S(=O)(=O)NCCC)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[2-butyl-5-(propylsulfamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is PQEIYRUUBFTDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4S/c1-3-5-10-27-30-25-18-22(36(34,35)29-17-4-2)15-16-26(25)31(27)19-20-11-13-21(14-12-20)23-8-6-7-9-24(23)28(32)33/h6-9,11-16,18,29H,3-5,10,17,19H2,1-2H3,(H,32,33).
What are the key properties of 2-[4-[[2-butyl-5-(propylsulfamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[2-butyl-5-(propylsulfamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 505.64 g/mol, XLogP of 5.48, 11 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-(propylsulfamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 44570217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).