2-acetyl-N-methyl-N-(1,3-thiazol-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase ID: 693237
• Molecular Formular: C16H19N3O3S2
• Molecular Mass: 365.47036
• Monoisotopic Mass: 365.08678348
• SMILES: S(=O)(=O)(N(Cc1nccs1)C)c1cc2CN(C(=O)C)CCc2cc1
• Canonical SMILES: CC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)N(Cc1nccs1)C
• InChI: InChI=1S/C16H19N3O3S2/c1-12(20)19-7-5-13-3-4-15(9-14(13)10-19)24(21,22)18(2)11-16-17-6-8-23-16/h3-4,6,8-9H,5,7,10-11H2,1-2H3
• InChIKey: UAUFXECSRQASHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetyl-N-methyl-N-(1,3-thiazol-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC Traditional name: 2-acetyl-N-methyl-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• Synonyms: 2-acetyl-N-methyl-N-(1,3-thiazol-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6910551
• LogD (pH = 7.4): 0.69123834
• Log P: 0.69124067
• Molar Refractivity: 93.2808 cm^3
• Polarizability: 36.39875 Å^3
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.1
• LOG S: -3.66
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 3