N-[(4-methoxyphenyl)methyl]-N-methylbenzenesulfonamide

• ChemBase ID: 90160
• Molecular Formular: C15H17NO3S
• Molecular Mass: 291.36538
• Monoisotopic Mass: 291.09291441
• SMILES: O=S(=O)(c1ccccc1)N(C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN(S(=O)(=O)c1ccccc1)C
• InChI: InChI=1S/C15H17NO3S/c1-16(12-13-8-10-14(19-2)11-9-13)20(17,18)15-6-4-3-5-7-15/h3-11H,12H2,1-2H3
• InChIKey: MCUOPOJSLPOGIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methoxyphenyl)methyl]-N-methylbenzenesulfonamide
• IUPAC Traditional name: N-[(4-methoxyphenyl)methyl]-N-methylbenzenesulfonamide
• Synonyms: N-(4-Methoxybenzyl)-N-methylbenzenesulphonamide

Database IDs

• PubChem SID: 162104730
• PubChem CID: 6464074

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5934305
• LogD (pH = 7.4): 2.5934305
• Log P: 2.5934305
• Molar Refractivity: 79.0851 cm^3
• Polarizability: 31.3895 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant