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

• ChemBase ID: 233722
• Molecular Formular: C14H19N3O4S
• Molecular Mass: 325.38336
• Monoisotopic Mass: 325.1096271
• SMILES: S(=O)(=O)(c1cc2nc(n(c2cc1)CC)CCC(=O)O)N(C)C
• Canonical SMILES: CCn1c(CCC(=O)O)nc2c1ccc(c2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C14H19N3O4S/c1-4-17-12-6-5-10(22(20,21)16(2)3)9-11(12)15-13(17)7-8-14(18)19/h5-6,9H,4,7-8H2,1-3H3,(H,18,19)
• InChIKey: WTLSVINLKZXZDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04621665
• PubChem SID: 164289632
• PubChem CID: 3694700

CALCULATED PROPERTIES

• Acid pKa: 3.350313
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0608181
• LogD (pH = 7.4): -2.501529
• Log P: 0.109127186
• Molar Refractivity: 81.8991 cm^3
• Polarizability: 33.27552 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Hydrophobicity(logP): 0.898

Product Information

• Purity: 95%