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

• ChemBase ID: 232338
• Molecular Formular: C15H21N3O4S
• Molecular Mass: 339.40994
• Monoisotopic Mass: 339.12527717
• SMILES: S(=O)(=O)(c1cc2nc(n(c2cc1)C)CCC(=O)O)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc2c(c1)nc(n2C)CCC(=O)O)CC
• InChI: InChI=1S/C15H21N3O4S/c1-4-18(5-2)23(21,22)11-6-7-13-12(10-11)16-14(17(13)3)8-9-15(19)20/h6-7,10H,4-5,8-9H2,1-3H3,(H,19,20)
• InChIKey: GSFPGLYRCBMJNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04614720
• PubChem SID: 164288248
• PubChem CID: 3729095

CALCULATED PROPERTIES

• Acid pKa: 3.2954414
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.79466194
• LogD (pH = 7.4): -2.1752243
• Log P: 0.389492
• Molar Refractivity: 86.6477 cm^3
• Polarizability: 35.110023 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.427

Product Information

• Purity: 95%