4-{[(2H-1,3-benzodioxol-5-ylmethyl)(pyridin-3-ylmethyl)amino]methyl}-N-methylbenzene-1-sulfonamide

• ChemBase ID: 540884
• Molecular Formular: C22H23N3O4S
• Molecular Mass: 425.50072
• Monoisotopic Mass: 425.14092723
• SMILES: S(=O)(=O)(c1ccc(CN(Cc2cnccc2)Cc2cc3c(OCO3)cc2)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CN(Cc1ccc2c(c1)OCO2)Cc1cccnc1
• InChI: InChI=1S/C22H23N3O4S/c1-23-30(26,27)20-7-4-17(5-8-20)13-25(15-19-3-2-10-24-12-19)14-18-6-9-21-22(11-18)29-16-28-21/h2-12,23H,13-16H2,1H3
• InChIKey: MHJMNYRVOWQRGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2H-1,3-benzodioxol-5-ylmethyl)(pyridin-3-ylmethyl)amino]methyl}-N-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-{[(2H-1,3-benzodioxol-5-ylmethyl)(pyridin-3-ylmethyl)amino]methyl}-N-methylbenzenesulfonamide
• Synonyms: 4-{[(1,3-benzodioxol-5-ylmethyl)(pyridin-3-ylmethyl)amino]methyl}-N-methylbenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.175832
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.93936664
• LogD (pH = 7.4): 2.402419
• Log P: 2.5988567
• Molar Refractivity: 114.4905 cm^3
• Polarizability: 45.238678 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.26
• LOG S: -1.92
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 7