N-methyl-N-(propan-2-yl)-2-(pyridine-3-carbonyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase ID: 652842
• Molecular Formular: C19H23N3O3S
• Molecular Mass: 373.46922
• Monoisotopic Mass: 373.14601261
• SMILES: S(=O)(=O)(N(C(C)C)C)c1cc2c(CN(C(=O)c3cnccc3)CC2)cc1
• Canonical SMILES: CC(N(S(=O)(=O)c1ccc2c(c1)CCN(C2)C(=O)c1cccnc1)C)C
• InChI: InChI=1S/C19H23N3O3S/c1-14(2)21(3)26(24,25)18-7-6-17-13-22(10-8-15(17)11-18)19(23)16-5-4-9-20-12-16/h4-7,9,11-12,14H,8,10,13H2,1-3H3
• InChIKey: WLJUVKHOXAARIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(propan-2-yl)-2-(pyridine-3-carbonyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC Traditional name: N-isopropyl-N-methyl-2-(pyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• Synonyms: N-isopropyl-N-methyl-2-(pyridin-3-ylcarbonyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6397736
• LogD (pH = 7.4): 1.6446309
• Log P: 1.6446934
• Molar Refractivity: 101.8138 cm^3
• Polarizability: 39.29762 Å^3
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.17
• LOG S: -2.92
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 3