4-methoxy-N-(3-methylphenyl)benzene-1-sulfonamide

• ChemBase ID: 299646
• Molecular Formular: C14H15NO3S
• Molecular Mass: 277.3388
• Monoisotopic Mass: 277.07726435
• SMILES: COc1ccc(cc1)S(=O)(=O)Nc1cc(ccc1)C
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)C
• InChI: InChI=1S/C14H15NO3S/c1-11-4-3-5-12(10-11)15-19(16,17)14-8-6-13(18-2)7-9-14/h3-10,15H,1-2H3
• InChIKey: FOYUCEICQSGHMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-N-(3-methylphenyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-methoxy-N-(3-methylphenyl)benzenesulfonamide
• Synonyms: 4-Methoxy-N-(m-tolyl)benzenesulfonamide; 4-Methoxy-N-(3-methylphenyl)benzenesulfonamide

Database IDs

• CAS Number: 7230-53-7
• MDL Number: MFCD00625669
• PubChem SID: 180685177
• PubChem CID: 834320

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8157518
• LogD (pH = 7.4): 2.7510598
• Log P: 2.8166611
• Molar Refractivity: 74.3946 cm^3
• Polarizability: 29.46989 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 8.12586

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%