2-(benzylsulfamoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 714228
• Molecular Formular: C17H19N3O3S
• Molecular Mass: 345.41606
• Monoisotopic Mass: 345.11471248
• SMILES: N1(S(=O)(=O)NCc2ccccc2)C(Cc2c(C1)cccc2)C(=O)N
• Canonical SMILES: NC(=O)C1Cc2ccccc2CN1S(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C17H19N3O3S/c18-17(21)16-10-14-8-4-5-9-15(14)12-20(16)24(22,23)19-11-13-6-2-1-3-7-13/h1-9,16,19H,10-12H2,(H2,18,21)
• InChIKey: BTAUVVGSEPQASP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylsulfamoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: 2-(benzylsulfamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• Synonyms: 2-[(benzylamino)sulfonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.496616
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0515522
• LogD (pH = 7.4): 1.0512481
• Log P: 1.051556
• Molar Refractivity: 91.7186 cm^3
• Polarizability: 36.4452 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.62
• LOG S: -2.25
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 3