2-(1-methylcyclopropanecarbonyl)-N-(thiophen-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase ID: 643759
• Molecular Formular: C19H22N2O3S2
• Molecular Mass: 390.51958
• Monoisotopic Mass: 390.10718457
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)C3(CC3)C)CCc2cc1)NCc1sccc1
• Canonical SMILES: O=C(C1(C)CC1)N1CCc2c(C1)cc(cc2)S(=O)(=O)NCc1cccs1
• InChI: InChI=1S/C19H22N2O3S2/c1-19(7-8-19)18(22)21-9-6-14-4-5-17(11-15(14)13-21)26(23,24)20-12-16-3-2-10-25-16/h2-5,10-11,20H,6-9,12-13H2,1H3
• InChIKey: SVVSIKYJHPDRLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methylcyclopropanecarbonyl)-N-(thiophen-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC Traditional name: 2-(1-methylcyclopropanecarbonyl)-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• Synonyms: 2-[(1-methylcyclopropyl)carbonyl]-N-(2-thienylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.098296
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9842873
• LogD (pH = 7.4): 2.9835274
• Log P: 2.9842973
• Molar Refractivity: 102.6388 cm^3
• Polarizability: 40.19224 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: 2.73
• LOG S: -4.38
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4