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

• ChemBase ID: 232440
• Molecular Formular: C16H23N3O4S
• Molecular Mass: 353.43652
• Monoisotopic Mass: 353.14092723
• SMILES: S(=O)(=O)(c1cc2nc(n(c2cc1)CC)CCC(=O)O)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc2c(c1)nc(n2CC)CCC(=O)O)CC
• InChI: InChI=1S/C16H23N3O4S/c1-4-18(5-2)24(22,23)12-7-8-14-13(11-12)17-15(19(14)6-3)9-10-16(20)21/h7-8,11H,4-6,9-10H2,1-3H3,(H,20,21)
• InChIKey: ZFXCTCCKWQDCIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04614619
• PubChem SID: 164288350
• PubChem CID: 3749970

CALCULATED PROPERTIES

• Acid pKa: 3.3485243
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.34748667
• LogD (pH = 7.4): -1.7880411
• Log P: 0.823892
• Molar Refractivity: 91.3963 cm^3
• Polarizability: 36.94538 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223 - 225°C
• Hydrophobicity(logP): 1.956

Product Information

• Purity: 95%