N-[2-(N-methylmethanesulfonamido)ethyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 529846
• Molecular Formular: C14H19N3O4S
• Molecular Mass: 325.38336
• Monoisotopic Mass: 325.1096271
• SMILES: S(=O)(=O)(N(CCNC(=O)C1NC(=O)c2c(C1)cccc2)C)C
• Canonical SMILES: O=C(C1NC(=O)c2c(C1)cccc2)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C14H19N3O4S/c1-17(22(2,20)21)8-7-15-14(19)12-9-10-5-3-4-6-11(10)13(18)16-12/h3-6,12H,7-9H2,1-2H3,(H,15,19)(H,16,18)
• InChIKey: ZVUNCTNODOPJJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(N-methylmethanesulfonamido)ethyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: N-[2-(N-methylmethanesulfonamido)ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
• Synonyms: N-{2-[methyl(methylsulfonyl)amino]ethyl}-1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.482945
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0652987
• LogD (pH = 7.4): -1.0652987
• Log P: -1.0652986
• Molar Refractivity: 81.7828 cm^3
• Polarizability: 31.932123 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.84
• LOG S: -2.17
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 4