4-[3-(1H-1,3-benzodiazol-2-yl)azetidine-1-carbonyl]benzene-1-sulfonamide

• ChemBase ID: 469934
• Molecular Formular: C17H16N4O3S
• Molecular Mass: 356.39894
• Monoisotopic Mass: 356.09431139
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C(=O)c2ccc(S(=O)(=O)N)cc2)C1
• Canonical SMILES: O=C(N1CC(C1)c1nc2c([nH]1)cccc2)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C17H16N4O3S/c18-25(23,24)13-7-5-11(6-8-13)17(22)21-9-12(10-21)16-19-14-3-1-2-4-15(14)20-16/h1-8,12H,9-10H2,(H,19,20)(H2,18,23,24)
• InChIKey: RFNASIQEAXESNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(1H-1,3-benzodiazol-2-yl)azetidine-1-carbonyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-[3-(1H-1,3-benzodiazol-2-yl)azetidine-1-carbonyl]benzenesulfonamide
• Synonyms: 4-{[3-(1H-benzimidazol-2-yl)azetidin-1-yl]carbonyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.936004
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.79037553
• LogD (pH = 7.4): 0.9748284
• Log P: 0.9789717
• Molar Refractivity: 92.7251 cm^3
• Polarizability: 37.143307 Å^3
• Polar Surface Area: 109.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.02
• LOG S: -3.09
• Polar Surface Area: 109.15 Å^2
• Rotatable Bonds: 3