N-(4-methoxyphenyl)-2,4,6-trimethylbenzene-1-sulfonamide

• ChemBase ID: 250968
• Molecular Formular: C16H19NO3S
• Molecular Mass: 305.39196
• Monoisotopic Mass: 305.10856447
• SMILES: S(=O)(=O)(c1c(cc(cc1C)C)C)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NS(=O)(=O)c1c(C)cc(cc1C)C
• InChI: InChI=1S/C16H19NO3S/c1-11-9-12(2)16(13(3)10-11)21(18,19)17-14-5-7-15(20-4)8-6-14/h5-10,17H,1-4H3
• InChIKey: SZRCZRBFSIPIHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methoxyphenyl)-2,4,6-trimethylbenzene-1-sulfonamide
• IUPAC Traditional name: N-(4-methoxyphenyl)-2,4,6-trimethylbenzenesulfonamide
• Synonyms: N-(4-methoxyphenyl)-2,4,6-trimethylbenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD01004351
• PubChem SID: 164306878
• PubChem CID: 669057

CALCULATED PROPERTIES

• Acid pKa: 8.44679
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8430693
• LogD (pH = 7.4): 3.810587
• Log P: 3.843504
• Molar Refractivity: 84.477 cm^3
• Polarizability: 32.999172 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.115

Product Information

• Purity: 95%