2-[6,7-dimethoxy-2-(4-methoxybenzenesulfonyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetic acid

• ChemBase ID: 122749
• Molecular Formular: C20H23NO7S
• Molecular Mass: 421.46412
• Monoisotopic Mass: 421.11952308
• SMILES: S(=O)(=O)(N1C(c2c(cc(c(c2)OC)OC)CC1)CC(=O)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)N1CCc2c(C1CC(=O)O)cc(c(c2)OC)OC
• InChI: InChI=1S/C20H23NO7S/c1-26-14-4-6-15(7-5-14)29(24,25)21-9-8-13-10-18(27-2)19(28-3)11-16(13)17(21)12-20(22)23/h4-7,10-11,17H,8-9,12H2,1-3H3,(H,22,23)
• InChIKey: IINYWAVKDFXXHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6,7-dimethoxy-2-(4-methoxybenzenesulfonyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetic acid
• IUPAC Traditional name: [6,7-dimethoxy-2-(4-methoxybenzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
• Synonyms: 2-(6,7-dimethoxy-2-((4-methoxyphenyl)sulfonyl)-1,2,3,4-tetrahydroisoquinolin-1-yl)acetic acid

Database IDs

• PubChem SID: 162217102
• PubChem CID: 17571654

CALCULATED PROPERTIES

• Acid pKa: 3.3954732
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 8.3750504E-4
• LogD (pH = 7.4): -1.3113158
• Log P: 2.0927396
• Molar Refractivity: 105.7753 cm^3
• Polarizability: 41.821716 Å^3
• Polar Surface Area: 102.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds