N-tert-butyl-6-[(2-methoxyethyl)sulfamoyl]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase ID: 542506
• Molecular Formular: C17H27N3O4S
• Molecular Mass: 369.47898
• Monoisotopic Mass: 369.17222736
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)NC(C)(C)C)CC2)cc1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1ccc2c(c1)CCN(C2)C(=O)NC(C)(C)C
• InChI: InChI=1S/C17H27N3O4S/c1-17(2,3)19-16(21)20-9-7-13-11-15(6-5-14(13)12-20)25(22,23)18-8-10-24-4/h5-6,11,18H,7-10,12H2,1-4H3,(H,19,21)
• InChIKey: ACBRUPTVQVQQIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.122107
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9082377
• LogD (pH = 7.4): 0.9075181
• Log P: 0.90824693
• Molar Refractivity: 97.6586 cm^3
• Polarizability: 38.20158 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.68
• LOG S: -3.33
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 5