N-(4-hydroxyphenyl)-4-methoxy-N-methylbenzene-1-sulfonamide

• ChemBase ID: 231363
• Molecular Formular: C14H15NO4S
• Molecular Mass: 293.3382
• Monoisotopic Mass: 293.07217897
• SMILES: S(=O)(=O)(N(c1ccc(cc1)O)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)N(c1ccc(cc1)O)C
• InChI: InChI=1S/C14H15NO4S/c1-15(11-3-5-12(16)6-4-11)20(17,18)14-9-7-13(19-2)8-10-14/h3-10,16H,1-2H3
• InChIKey: YKVSPUWGJAEPDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-hydroxyphenyl)-4-methoxy-N-methylbenzene-1-sulfonamide
• IUPAC Traditional name: N-(4-hydroxyphenyl)-4-methoxy-N-methylbenzenesulfonamide
• Synonyms: N-(4-Hydroxy-phenyl)-4-methoxy-N-methyl-benzenesulfonamide

Database IDs

• MDL Number: MFCD03980965
• PubChem SID: 164287273
• PubChem CID: 2363660

CALCULATED PROPERTIES

• Acid pKa: 9.501042
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2233076
• LogD (pH = 7.4): 2.2199414
• Log P: 2.2233505
• Molar Refractivity: 76.231 cm^3
• Polarizability: 30.167145 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): 2.298

Product Information

• Purity: 95%