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

• ChemBase ID: 242823
• Molecular Formular: C18H27N3O4S
• Molecular Mass: 381.48968
• Monoisotopic Mass: 381.17222736
• SMILES: S(=O)(=O)(c1cc2nc(n(c2cc1)CCCC)CCC(=O)O)N(CC)CC
• Canonical SMILES: CCCCn1c(CCC(=O)O)nc2c1ccc(c2)S(=O)(=O)N(CC)CC
• InChI: InChI=1S/C18H27N3O4S/c1-4-7-12-21-16-9-8-14(26(24,25)20(5-2)6-3)13-15(16)19-17(21)10-11-18(22)23/h8-9,13H,4-7,10-12H2,1-3H3,(H,22,23)
• InChIKey: NYWAELKLKKYXFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-butyl-5-(diethylsulfamoyl)-1H-1,3-benzodiazol-2-yl]propanoic acid
• IUPAC Traditional name: 3-[1-butyl-5-(diethylsulfamoyl)-1,3-benzodiazol-2-yl]propanoic acid
• Synonyms: 3-(1-Butyl-5-diethylsulfamoyl-1H-benzoimidazol-2-yl)-propionic acid

Database IDs

• MDL Number: MFCD03970831
• PubChem SID: 164298733
• PubChem CID: 5057093

CALCULATED PROPERTIES

• Acid pKa: 3.3434138
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.78235203
• LogD (pH = 7.4): -0.7527223
• Log P: 1.8599703
• Molar Refractivity: 100.5213 cm^3
• Polarizability: 40.619053 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.014

Product Information

• Purity: 95%