5-amino-N-(4-methoxyphenyl)-2-methylbenzene-1-sulfonamide

• ChemBase ID: 229467
• Molecular Formular: C14H16N2O3S
• Molecular Mass: 292.35344
• Monoisotopic Mass: 292.08816338
• SMILES: S(=O)(=O)(c1cc(N)ccc1C)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NS(=O)(=O)c1cc(N)ccc1C
• InChI: InChI=1S/C14H16N2O3S/c1-10-3-4-11(15)9-14(10)20(17,18)16-12-5-7-13(19-2)8-6-12/h3-9,16H,15H2,1-2H3
• InChIKey: ICAQRSIPRPLNDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-N-(4-methoxyphenyl)-2-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 5-amino-N-(4-methoxyphenyl)-2-methylbenzenesulfonamide
• Synonyms: 5-Amino-N-(4-methoxy-phenyl)-2-methyl-benzenesulfonamide

Database IDs

• MDL Number: MFCD02696650
• PubChem SID: 164285377
• PubChem CID: 5092118

CALCULATED PROPERTIES

• Acid pKa: 8.109881
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9857792
• LogD (pH = 7.4): 1.9198956
• Log P: 1.9877353
• Molar Refractivity: 79.095 cm^3
• Polarizability: 30.61856 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.24

Product Information

• Purity: 95%