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

• ChemBase ID: 234665
• Molecular Formular: C17H23N3O4S
• Molecular Mass: 365.44722
• Monoisotopic Mass: 365.14092723
• SMILES: S(=O)(=O)(c1cc2nc(n(c2cc1)CCC)CCC(=O)O)N1CCCC1
• Canonical SMILES: CCCn1c(CCC(=O)O)nc2c1ccc(c2)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C17H23N3O4S/c1-2-9-20-15-6-5-13(25(23,24)19-10-3-4-11-19)12-14(15)18-16(20)7-8-17(21)22/h5-6,12H,2-4,7-11H2,1H3,(H,21,22)
• InChIKey: WDHODBQJCGHURZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-propyl-5-(pyrrolidine-1-sulfonyl)-1H-1,3-benzodiazol-2-yl]propanoic acid
• IUPAC Traditional name: 3-[1-propyl-5-(pyrrolidine-1-sulfonyl)-1,3-benzodiazol-2-yl]propanoic acid
• Synonyms: 3-[1-propyl-5-(pyrrolidin-1-ylsulfonyl)-1H-benzimidazol-2-yl]propanoic acid

Database IDs

• MDL Number: MFCD06335784
• PubChem SID: 164290575
• PubChem CID: 5178559

CALCULATED PROPERTIES

• Acid pKa: 3.3995576
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.048455656
• LogD (pH = 7.4): -1.5408174
• Log P: 1.1000116
• Molar Refractivity: 93.9641 cm^3
• Polarizability: 38.060825 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.061

Product Information

• Purity: 95%