N-benzyl-2-(ethanesulfonyl)-N-methyl-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase ID: 571950
• Molecular Formular: C19H24N2O4S2
• Molecular Mass: 408.53486
• Monoisotopic Mass: 408.11774926
• SMILES: S(=O)(=O)(N(Cc1ccccc1)C)c1cc2c(CN(S(=O)(=O)CC)CC2)cc1
• Canonical SMILES: CCS(=O)(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C19H24N2O4S2/c1-3-26(22,23)21-12-11-17-13-19(10-9-18(17)15-21)27(24,25)20(2)14-16-7-5-4-6-8-16/h4-10,13H,3,11-12,14-15H2,1-2H3
• InChIKey: GOEIDDIBWHLANW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-(ethanesulfonyl)-N-methyl-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC Traditional name: N-benzyl-2-(ethanesulfonyl)-N-methyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• Synonyms: N-benzyl-2-(ethylsulfonyl)-N-methyl-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9633174
• LogD (pH = 7.4): 1.9633174
• Log P: 1.9633174
• Molar Refractivity: 107.2188 cm^3
• Polarizability: 42.67447 Å^3
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.26
• LOG S: -4.96
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 4