4-methyl-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)benzene-1-sulfonamide

• ChemBase ID: 76827
• Molecular Formular: C17H20N2O2S
• Molecular Mass: 316.4179
• Monoisotopic Mass: 316.12454889
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCC1c2c(cccc2)CCN1
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)NCC1NCCc2c1cccc2
• InChI: InChI=1S/C17H20N2O2S/c1-13-6-8-15(9-7-13)22(20,21)19-12-17-16-5-3-2-4-14(16)10-11-18-17/h2-9,17-19H,10-12H2,1H3
• InChIKey: QADKCMINPNJPLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-methyl-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)benzenesulfonamide
• Synonyms: 4-Methyl-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)benzenesulphonamide

Database IDs

• MDL Number: MFCD03017733
• PubChem SID: 162041729
• PubChem CID: 583321

CALCULATED PROPERTIES

• Acid pKa: 10.400341
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.2654683
• LogD (pH = 7.4): 1.9992504
• Log P: 2.7760992
• Molar Refractivity: 88.4706 cm^3
• Polarizability: 35.038784 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant