6-[(1-phenylethyl)sulfamoyl]-N-(propan-2-yl)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase ID: 571021
• Molecular Formular: C21H27N3O3S
• Molecular Mass: 401.52238
• Monoisotopic Mass: 401.17731274
• SMILES: S(=O)(=O)(NC(c1ccccc1)C)c1cc2c(CN(C(=O)NC(C)C)CC2)cc1
• Canonical SMILES: CC(NC(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)NC(c1ccccc1)C)C
• InChI: InChI=1S/C21H27N3O3S/c1-15(2)22-21(25)24-12-11-18-13-20(10-9-19(18)14-24)28(26,27)23-16(3)17-7-5-4-6-8-17/h4-10,13,15-16,23H,11-12,14H2,1-3H3,(H,22,25)
• InChIKey: JZWMFOZUCOERSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(1-phenylethyl)sulfamoyl]-N-(propan-2-yl)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC Traditional name: N-isopropyl-6-[(1-phenylethyl)sulfamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• Synonyms: N-isopropyl-6-{[(1-phenylethyl)amino]sulfonyl}-3,4-dihydroisoquinoline-2(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.105329
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8156843
• LogD (pH = 7.4): 2.8149364
• Log P: 2.8156939
• Molar Refractivity: 111.0083 cm^3
• Polarizability: 43.375175 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.44
• LOG S: -5.07
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4