3-[1-butyl-5-(dimethylsulfamoyl)-1H-1,3-benzodiazol-2-yl]propanoic acid

• ChemBase ID: 234275
• Molecular Formular: C16H23N3O4S
• Molecular Mass: 353.43652
• Monoisotopic Mass: 353.14092723
• SMILES: S(=O)(=O)(c1cc2nc(n(c2cc1)CCCC)CCC(=O)O)N(C)C
• Canonical SMILES: CCCCn1c(CCC(=O)O)nc2c1ccc(c2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C16H23N3O4S/c1-4-5-10-19-14-7-6-12(24(22,23)18(2)3)11-13(14)17-15(19)8-9-16(20)21/h6-7,11H,4-5,8-10H2,1-3H3,(H,20,21)
• InChIKey: DAPIFPUVXQTHQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-butyl-5-(dimethylsulfamoyl)-1H-1,3-benzodiazol-2-yl]propanoic acid
• IUPAC Traditional name: 3-[1-butyl-5-(dimethylsulfamoyl)-1,3-benzodiazol-2-yl]propanoic acid
• Synonyms: 3-{1-butyl-5-[(dimethylamino)sulfonyl]-1H-benzimidazol-2-yl}propanoic acid

Database IDs

• MDL Number: MFCD05267695
• PubChem SID: 164290185
• PubChem CID: 4386570

CALCULATED PROPERTIES

• Acid pKa: 3.345185
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.06896939
• LogD (pH = 7.4): -1.4661831
• Log P: 1.1449097
• Molar Refractivity: 91.0241 cm^3
• Polarizability: 36.9454 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.956

Product Information

• Purity: 95%