3-(2H-1,3-benzodioxol-5-yl)-N-(2-methanesulfonamidoethyl)-3-phenylpropanamide

• ChemBase ID: 744195
• Molecular Formular: C19H22N2O5S
• Molecular Mass: 390.45338
• Monoisotopic Mass: 390.12494281
• SMILES: S(=O)(=O)(NCCNC(=O)CC(c1cc2c(OCO2)cc1)c1ccccc1)C
• Canonical SMILES: O=C(CC(c1ccc2c(c1)OCO2)c1ccccc1)NCCNS(=O)(=O)C
• InChI: InChI=1S/C19H22N2O5S/c1-27(23,24)21-10-9-20-19(22)12-16(14-5-3-2-4-6-14)15-7-8-17-18(11-15)26-13-25-17/h2-8,11,16,21H,9-10,12-13H2,1H3,(H,20,22)
• InChIKey: SUBZESRUCPVFLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-N-(2-methanesulfonamidoethyl)-3-phenylpropanamide
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-N-(2-methanesulfonamidoethyl)-3-phenylpropanamide
• Synonyms: 3-(1,3-benzodioxol-5-yl)-N-{2-[(methylsulfonyl)amino]ethyl}-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.527451
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.033254
• LogD (pH = 7.4): 1.0332257
• Log P: 1.0332544
• Molar Refractivity: 100.0906 cm^3
• Polarizability: 39.987682 Å^3
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.62
• LOG S: -3.43
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 7