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

• ChemBase ID: 237853
• Molecular Formular: C17H25N3O4S
• Molecular Mass: 367.4631
• Monoisotopic Mass: 367.1565773
• SMILES: S(=O)(=O)(c1cc2nc(n(c2cc1)CCC)CCC(=O)O)N(CC)CC
• Canonical SMILES: CCCn1c(CCC(=O)O)nc2c1ccc(c2)S(=O)(=O)N(CC)CC
• InChI: InChI=1S/C17H25N3O4S/c1-4-11-20-15-8-7-13(25(23,24)19(5-2)6-3)12-14(15)18-16(20)9-10-17(21)22/h7-8,12H,4-6,9-11H2,1-3H3,(H,21,22)
• InChIKey: HHMXSGCIGPVEPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06350982
• PubChem SID: 164293763
• PubChem CID: 3867124

CALCULATED PROPERTIES

• Acid pKa: 3.399712
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.25938112
• LogD (pH = 7.4): -1.2329892
• Log P: 1.4077371
• Molar Refractivity: 95.9203 cm^3
• Polarizability: 38.781796 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.485

Product Information

• Purity: 95%