2-[2-(methylsulfanyl)acetyl]-N-(oxolan-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase ID: 405625
• Molecular Formular: C17H24N2O4S2
• Molecular Mass: 384.51346
• Monoisotopic Mass: 384.11774926
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)CSC)CC2)cc1)NCC1OCCC1
• Canonical SMILES: CSCC(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)NCC1CCCO1
• InChI: InChI=1S/C17H24N2O4S2/c1-24-12-17(20)19-7-6-13-9-16(5-4-14(13)11-19)25(21,22)18-10-15-3-2-8-23-15/h4-5,9,15,18H,2-3,6-8,10-12H2,1H3
• InChIKey: GDEDKCPOEIIXKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(methylsulfanyl)acetyl]-N-(oxolan-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC Traditional name: 2-[2-(methylsulfanyl)acetyl]-N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• Synonyms: 2-[(methylthio)acetyl]-N-(tetrahydrofuran-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.121231
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0432867
• LogD (pH = 7.4): 1.0425656
• Log P: 1.043296
• Molar Refractivity: 99.971 cm^3
• Polarizability: 39.400352 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.07
• LOG S: -2.92
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5