2-(2-aminoacetyl)-N-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase ID: 502361
• Molecular Formular: C18H20ClN3O3S
• Molecular Mass: 393.8877
• Monoisotopic Mass: 393.0913902
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)CN)CC2)cc1)NCc1ccc(Cl)cc1
• Canonical SMILES: NCC(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)NCc1ccc(cc1)Cl
• InChI: InChI=1S/C18H20ClN3O3S/c19-16-4-1-13(2-5-16)11-21-26(24,25)17-6-3-15-12-22(18(23)10-20)8-7-14(15)9-17/h1-6,9,21H,7-8,10-12,20H2
• InChIKey: MDTKXBQKOKKBRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoacetyl)-N-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC Traditional name: 2-(2-aminoacetyl)-N-[(4-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• Synonyms: N-(4-chlorobenzyl)-2-glycyl-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.119358
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0717266
• LogD (pH = 7.4): 0.6118379
• Log P: 1.3326616
• Molar Refractivity: 102.0132 cm^3
• Polarizability: 40.13389 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2
• Log P: 2.05
• LOG S: -3.82