N-ethyl-N-[(4-methoxyphenyl)methyl]benzenesulfonamide

• ChemBase ID: 90157
• Molecular Formular: C16H19NO3S
• Molecular Mass: 305.39196
• Monoisotopic Mass: 305.10856447
• SMILES: O=S(=O)(c1ccccc1)N(CC)Cc1ccc(cc1)OC
• Canonical SMILES: CCN(S(=O)(=O)c1ccccc1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C16H19NO3S/c1-3-17(13-14-9-11-15(20-2)12-10-14)21(18,19)16-7-5-4-6-8-16/h4-12H,3,13H2,1-2H3
• InChIKey: FPJRJXFBGCSTSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
• IUPAC Traditional name: N-ethyl-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
• Synonyms: N-Ethyl-N-(4-methoxybenzyl)benzenesulphonamide

Database IDs

• PubChem SID: 162104728
• PubChem CID: 26967057

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9502385
• LogD (pH = 7.4): 2.9502385
• Log P: 2.9502385
• Molar Refractivity: 83.8337 cm^3
• Polarizability: 33.230106 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant