4-methoxy-N-[(3-methylphenyl)methyl]benzene-1-sulfonamide

• ChemBase ID: 299416
• Molecular Formular: C15H17NO3S
• Molecular Mass: 291.36538
• Monoisotopic Mass: 291.09291441
• SMILES: COc1ccc(cc1)S(=O)(=O)NCc1cc(ccc1)C
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCc1cccc(c1)C
• InChI: InChI=1S/C15H17NO3S/c1-12-4-3-5-13(10-12)11-16-20(17,18)15-8-6-14(19-2)7-9-15/h3-10,16H,11H2,1-2H3
• InChIKey: FIBDPUYTTIEIOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-N-[(3-methylphenyl)methyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-methoxy-N-[(3-methylphenyl)methyl]benzenesulfonamide
• Synonyms: 4-Methoxy-N-(3-methylbenzyl)benzenesulfonamide

Database IDs

• MDL Number: MFCD09677034
• PubChem SID: 180684947
• PubChem CID: 17641587

CALCULATED PROPERTIES

• Acid pKa: 10.439114
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8831716
• LogD (pH = 7.4): 2.8828244
• Log P: 2.8831758
• Molar Refractivity: 79.2296 cm^3
• Polarizability: 31.3129 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%