4-amino-N-(2,6-dimethylphenyl)benzene-1-sulfonamide

• ChemBase ID: 21555
• Molecular Formular: C14H16N2O2S
• Molecular Mass: 276.35404
• Monoisotopic Mass: 276.09324876
• SMILES: S(=O)(=O)(Nc1c(cccc1C)C)c1ccc(N)cc1
• Canonical SMILES: Cc1cccc(c1NS(=O)(=O)c1ccc(cc1)N)C
• InChI: InChI=1S/C14H16N2O2S/c1-10-4-3-5-11(2)14(10)16-19(17,18)13-8-6-12(15)7-9-13/h3-9,16H,15H2,1-2H3
• InChIKey: QFJZPNSHJNCXMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(2,6-dimethylphenyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N-(2,6-dimethylphenyl)benzenesulfonamide
• Synonyms: 4-amino-N-(2,6-dimethylphenyl)benzene-1-sulfonamide; 4-Amino-N-(2,6-dimethylphenyl)benzenesulfonamide

Database IDs

• MDL Number: MFCD00124573
• PubChem SID: 160984862
• PubChem CID: 238038

CALCULATED PROPERTIES

• Acid pKa: 8.562142
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6581945
• LogD (pH = 7.4): 2.6333065
• Log P: 2.658828
• Molar Refractivity: 77.673 cm^3
• Polarizability: 29.854635 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212 - 214°C
• Hydrophobicity(logP): 1.581

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%