N-ethyl-6-[(2-phenoxyethyl)sulfamoyl]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase ID: 861306
• Molecular Formular: C20H25N3O4S
• Molecular Mass: 403.4952
• Monoisotopic Mass: 403.1565773
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)NCC)CC2)cc1)NCCOc1ccccc1
• Canonical SMILES: CCNC(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)NCCOc1ccccc1
• InChI: InChI=1S/C20H25N3O4S/c1-2-21-20(24)23-12-10-16-14-19(9-8-17(16)15-23)28(25,26)22-11-13-27-18-6-4-3-5-7-18/h3-9,14,22H,2,10-13,15H2,1H3,(H,21,24)
• InChIKey: SXMHMTSTRRSYGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-6-[(2-phenoxyethyl)sulfamoyl]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC Traditional name: N-ethyl-6-[(2-phenoxyethyl)sulfamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• Synonyms: N-ethyl-6-{[(2-phenoxyethyl)amino]sulfonyl}-3,4-dihydroisoquinoline-2(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.122047
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9021112
• LogD (pH = 7.4): 1.9013914
• Log P: 1.9021204
• Molar Refractivity: 108.1103 cm^3
• Polarizability: 42.23308 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.89
• LOG S: -4.61
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6