7-[methyl(1,3-thiazol-2-ylmethyl)sulfamoyl]-N-(propan-2-yl)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase ID: 531069
• Molecular Formular: C18H24N4O3S2
• Molecular Mass: 408.53816
• Monoisotopic Mass: 408.12898265
• SMILES: S(=O)(=O)(N(Cc1nccs1)C)c1cc2CN(C(=O)NC(C)C)CCc2cc1
• Canonical SMILES: CC(NC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)N(Cc1nccs1)C)C
• InChI: InChI=1S/C18H24N4O3S2/c1-13(2)20-18(23)22-8-6-14-4-5-16(10-15(14)11-22)27(24,25)21(3)12-17-19-7-9-26-17/h4-5,7,9-10,13H,6,8,11-12H2,1-3H3,(H,20,23)
• InChIKey: RZKXXWGWTXSSBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[methyl(1,3-thiazol-2-ylmethyl)sulfamoyl]-N-(propan-2-yl)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC Traditional name: N-isopropyl-7-[methyl(1,3-thiazol-2-ylmethyl)sulfamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• Synonyms: N-isopropyl-7-{[methyl(1,3-thiazol-2-ylmethyl)amino]sulfonyl}-3,4-dihydroisoquinoline-2(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3545686
• LogD (pH = 7.4): 1.3547518
• Log P: 1.3547542
• Molar Refractivity: 106.0216 cm^3
• Polarizability: 41.215748 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.446396

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.05
• LOG S: -4.78
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 4