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

• ChemBase ID: 233183
• Molecular Formular: C13H17N3O4S
• Molecular Mass: 311.35678
• Monoisotopic Mass: 311.09397704
• SMILES: S(=O)(=O)(c1cc2nc(n(c2cc1)C)CCC(=O)O)N(C)C
• Canonical SMILES: OC(=O)CCc1nc2c(n1C)ccc(c2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C13H17N3O4S/c1-15(2)21(19,20)9-4-5-11-10(8-9)14-12(16(11)3)6-7-13(17)18/h4-5,8H,6-7H2,1-3H3,(H,17,18)
• InChIKey: TYQLURJFXMSFSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04635811
• PubChem SID: 164289093
• PubChem CID: 3852177

CALCULATED PROPERTIES

• Acid pKa: 3.2969801
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5079509
• LogD (pH = 7.4): -2.8887146
• Log P: -0.32527113
• Molar Refractivity: 77.1505 cm^3
• Polarizability: 31.44247 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): 0.369

Product Information

• Purity: 95%