2-[2-(4-acetamidobenzenesulfonyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetic acid

• ChemBase ID: 228547
• Molecular Formular: C19H20N2O5S
• Molecular Mass: 388.4375
• Monoisotopic Mass: 388.10929275
• SMILES: S(=O)(=O)(N1C(CC(=O)O)c2c(CC1)cccc2)c1ccc(NC(=O)C)cc1
• Canonical SMILES: OC(=O)CC1c2ccccc2CCN1S(=O)(=O)c1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C19H20N2O5S/c1-13(22)20-15-6-8-16(9-7-15)27(25,26)21-11-10-14-4-2-3-5-17(14)18(21)12-19(23)24/h2-9,18H,10-12H2,1H3,(H,20,22)(H,23,24)
• InChIKey: ALUHYSMGBTXUBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-acetamidobenzenesulfonyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetic acid
• IUPAC Traditional name: [2-(4-acetamidobenzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
• Synonyms: [2-(4-Acetylamino-benzenesulfonyl)-1,2,3,4-tetrahydro-isoquinolin-1-yl]-acetic acid

Database IDs

• MDL Number: MFCD02709901
• PubChem SID: 164284457
• PubChem CID: 3766595

CALCULATED PROPERTIES

• Acid pKa: 3.6209261
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.07170293
• LogD (pH = 7.4): -1.5321586
• Log P: 1.8034638
• Molar Refractivity: 101.2487 cm^3
• Polarizability: 39.110836 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.652

Product Information

• Purity: 95%