N-ethyl-8-[(4-methylpiperazin-1-yl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase ID: 592999
• Molecular Formular: C17H26N4O3S
• Molecular Mass: 366.47834
• Monoisotopic Mass: 366.17256171
• SMILES: S(=O)(=O)(c1c2CN(C(=O)NCC)CCc2ccc1)N1CCN(CC1)C
• Canonical SMILES: CCNC(=O)N1CCc2c(C1)c(ccc2)S(=O)(=O)N1CCN(CC1)C
• InChI: InChI=1S/C17H26N4O3S/c1-3-18-17(22)20-8-7-14-5-4-6-16(15(14)13-20)25(23,24)21-11-9-19(2)10-12-21/h4-6H,3,7-13H2,1-2H3,(H,18,22)
• InChIKey: ZKMJMXVXASJCNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-8-[(4-methylpiperazin-1-yl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC Traditional name: N-ethyl-8-(4-methylpiperazin-1-ylsulfonyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
• Synonyms: N-ethyl-8-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydroisoquinoline-2(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.695134
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2899404
• LogD (pH = 7.4): 0.31192216
• Log P: 0.3288664
• Molar Refractivity: 98.5049 cm^3
• Polarizability: 38.292217 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.5
• LOG S: -3.15
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 2