N-methyl-N-(propan-2-yl)-2-(1,3-thiazole-4-carbonyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase ID: 399182
• Molecular Formular: C17H21N3O3S2
• Molecular Mass: 379.49694
• Monoisotopic Mass: 379.10243355
• SMILES: S(=O)(=O)(N(C(C)C)C)c1cc2c(CN(C(=O)c3ncsc3)CC2)cc1
• Canonical SMILES: CC(N(S(=O)(=O)c1ccc2c(c1)CCN(C2)C(=O)c1cscn1)C)C
• InChI: InChI=1S/C17H21N3O3S2/c1-12(2)19(3)25(22,23)15-5-4-14-9-20(7-6-13(14)8-15)17(21)16-10-24-11-18-16/h4-5,8,10-12H,6-7,9H2,1-3H3
• InChIKey: QBRNSXHSUYLJML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(propan-2-yl)-2-(1,3-thiazole-4-carbonyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC Traditional name: N-isopropyl-N-methyl-2-(1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• Synonyms: N-isopropyl-N-methyl-2-(1,3-thiazol-4-ylcarbonyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9070084
• LogD (pH = 7.4): 1.9070089
• Log P: 1.9070089
• Molar Refractivity: 98.8071 cm^3
• Polarizability: 38.03483 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: 1.5
• LOG S: -3.25
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 3