2-(pyridine-2-carbonyl)-N-(thiophen-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase ID: 467127
• Molecular Formular: C20H19N3O3S2
• Molecular Mass: 413.51316
• Monoisotopic Mass: 413.08678348
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)c3ncccc3)CCc2cc1)NCc1sccc1
• Canonical SMILES: O=C(c1ccccn1)N1CCc2c(C1)cc(cc2)S(=O)(=O)NCc1cccs1
• InChI: InChI=1S/C20H19N3O3S2/c24-20(19-5-1-2-9-21-19)23-10-8-15-6-7-18(12-16(15)14-23)28(25,26)22-13-17-4-3-11-27-17/h1-7,9,11-12,22H,8,10,13-14H2
• InChIKey: LOCSCBCDINSPHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridine-2-carbonyl)-N-(thiophen-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC Traditional name: 2-(pyridine-2-carbonyl)-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• Synonyms: 2-(pyridin-2-ylcarbonyl)-N-(2-thienylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.098282
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.670814
• LogD (pH = 7.4): 2.670069
• Log P: 2.670839
• Molar Refractivity: 108.8802 cm^3
• Polarizability: 42.0439 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.65
• LOG S: -3.62
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 4