N-{[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide

• ChemBase ID: 577257
• Molecular Formular: C19H22N2O5S2
• Molecular Mass: 422.51838
• Monoisotopic Mass: 422.09701381
• SMILES: S(=O)(=O)(c1sccc1)NCC1CN(C(=O)c2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCCO2)N1CCCC(C1)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C19H22N2O5S2/c22-19(15-5-6-16-17(11-15)26-9-8-25-16)21-7-1-3-14(13-21)12-20-28(23,24)18-4-2-10-27-18/h2,4-6,10-11,14,20H,1,3,7-9,12-13H2
• InChIKey: YMGRSDXZDYWXMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide
• IUPAC Traditional name: N-{[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide
• Synonyms: N-{[1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-3-piperidinyl]methyl}-2-thiophenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.798524
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8723619
• LogD (pH = 7.4): 1.8575186
• Log P: 1.8725555
• Molar Refractivity: 105.4477 cm^3
• Polarizability: 41.44524 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.1
• LOG S: -4.4
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 4