2-(2,2-dimethylpropanoyl)-N-(thiophen-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase ID: 849376
• Molecular Formular: C19H24N2O3S2
• Molecular Mass: 392.53546
• Monoisotopic Mass: 392.12283464
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)C(C)(C)C)CC2)cc1)NCc1sccc1
• Canonical SMILES: O=C(C(C)(C)C)N1CCc2c(C1)ccc(c2)S(=O)(=O)NCc1cccs1
• InChI: InChI=1S/C19H24N2O3S2/c1-19(2,3)18(22)21-9-8-14-11-17(7-6-15(14)13-21)26(23,24)20-12-16-5-4-10-25-16/h4-7,10-11,20H,8-9,12-13H2,1-3H3
• InChIKey: DKZRSOSHQPUQHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2-dimethylpropanoyl)-N-(thiophen-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC Traditional name: 2-(2,2-dimethylpropanoyl)-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• Synonyms: 2-(2,2-dimethylpropanoyl)-N-(2-thienylmethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.112275
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4480135
• LogD (pH = 7.4): 3.4472775
• Log P: 3.448023
• Molar Refractivity: 104.441 cm^3
• Polarizability: 40.912254 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.05
• LOG S: -4.67
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4