N-methyl-N-(propan-2-yl)-2-(thiophene-3-carbonyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase ID: 579798
• Molecular Formular: C18H22N2O3S2
• Molecular Mass: 378.50888
• Monoisotopic Mass: 378.10718457
• SMILES: S(=O)(=O)(N(C(C)C)C)c1cc2CN(C(=O)c3cscc3)CCc2cc1
• Canonical SMILES: CC(N(S(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)c1cscc1)C)C
• InChI: InChI=1S/C18H22N2O3S2/c1-13(2)19(3)25(22,23)17-5-4-14-6-8-20(11-16(14)10-17)18(21)15-7-9-24-12-15/h4-5,7,9-10,12-13H,6,8,11H2,1-3H3
• InChIKey: QQMCDOAWZAUVOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(propan-2-yl)-2-(thiophene-3-carbonyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC Traditional name: N-isopropyl-N-methyl-2-(thiophene-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• Synonyms: N-isopropyl-N-methyl-2-(3-thienylcarbonyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6428077
• LogD (pH = 7.4): 2.6428077
• Log P: 2.6428077
• Molar Refractivity: 101.0765 cm^3
• Polarizability: 38.877407 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.45
• LOG S: -4.05
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 3