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

• ChemBase ID: 660702
• Molecular Formular: C19H21ClN2O4S
• Molecular Mass: 408.89904
• Monoisotopic Mass: 408.09105584
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)C(O)C)CC2)cc1)NCc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CNS(=O)(=O)c1ccc2c(c1)CCN(C2)C(=O)C(O)C
• InChI: InChI=1S/C19H21ClN2O4S/c1-13(23)19(24)22-9-8-15-10-18(7-4-16(15)12-22)27(25,26)21-11-14-2-5-17(20)6-3-14/h2-7,10,13,21,23H,8-9,11-12H2,1H3
• InChIKey: QRBJFFYWEWXHLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.1146755
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.091157
• LogD (pH = 7.4): 2.0904248
• Log P: 2.0911663
• Molar Refractivity: 104.8496 cm^3
• Polarizability: 41.08987 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.35
• LOG S: -4.19
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4