N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-3-(pyrrolidine-1-carbonyl)benzene-1-sulfonamide

• ChemBase ID: 318532
• Molecular Formular: C20H22N2O5S
• Molecular Mass: 402.46408
• Monoisotopic Mass: 402.12494281
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCCC2)ccc1)NCCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCc1ccc2c(c1)OCO2)N1CCCC1
• InChI: InChI=1S/C20H22N2O5S/c23-20(22-10-1-2-11-22)16-4-3-5-17(13-16)28(24,25)21-9-8-15-6-7-18-19(12-15)27-14-26-18/h3-7,12-13,21H,1-2,8-11,14H2
• InChIKey: CZVSSSZEMAYGLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-3-(pyrrolidine-1-carbonyl)benzene-1-sulfonamide
• IUPAC Traditional name: N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
• Synonyms: N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(pyrrolidin-1-ylcarbonyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.880631
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1430943
• LogD (pH = 7.4): 2.1418405
• Log P: 2.1431103
• Molar Refractivity: 104.6599 cm^3
• Polarizability: 40.8563 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.08
• LOG S: -3.91
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 5