N-benzyl-N-methyl-2-(1H-pyrrole-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase ID: 491743
• Molecular Formular: C22H23N3O3S
• Molecular Mass: 409.50132
• Monoisotopic Mass: 409.14601261
• SMILES: S(=O)(=O)(N(Cc1ccccc1)C)c1cc2c(CN(C(=O)c3[nH]ccc3)CC2)cc1
• Canonical SMILES: O=C(c1ccc[nH]1)N1CCc2c(C1)ccc(c2)S(=O)(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C22H23N3O3S/c1-24(15-17-6-3-2-4-7-17)29(27,28)20-10-9-19-16-25(13-11-18(19)14-20)22(26)21-8-5-12-23-21/h2-10,12,14,23H,11,13,15-16H2,1H3
• InChIKey: OFDXSTKWLVGENM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-methyl-2-(1H-pyrrole-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC Traditional name: N-benzyl-N-methyl-2-(1H-pyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• Synonyms: N-benzyl-N-methyl-2-(1H-pyrrol-2-ylcarbonyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7524395
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8133411
• LogD (pH = 7.4): 2.813341
• Log P: 2.8133411
• Molar Refractivity: 114.0522 cm^3
• Polarizability: 43.804096 Å^3
• Polar Surface Area: 73.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.5
• LOG S: -3.47
• Polar Surface Area: 73.48 Å^2
• Rotatable Bonds: 4