3-amino-N-(2,4-dimethylphenyl)-4-methylbenzene-1-sulfonamide

• ChemBase ID: 229488
• Molecular Formular: C15H18N2O2S
• Molecular Mass: 290.38062
• Monoisotopic Mass: 290.10889883
• SMILES: S(=O)(=O)(Nc1c(cc(cc1)C)C)c1cc(c(cc1)C)N
• Canonical SMILES: Cc1ccc(c(c1)C)NS(=O)(=O)c1ccc(c(c1)N)C
• InChI: InChI=1S/C15H18N2O2S/c1-10-4-7-15(12(3)8-10)17-20(18,19)13-6-5-11(2)14(16)9-13/h4-9,17H,16H2,1-3H3
• InChIKey: HHUKHWAZKAVOPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(2,4-dimethylphenyl)-4-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N-(2,4-dimethylphenyl)-4-methylbenzenesulfonamide
• Synonyms: 3-Amino-N-(2,4-dimethyl-phenyl)-4-methyl-benzenesulfonamide

Database IDs

• MDL Number: MFCD02700618
• PubChem SID: 164285398
• PubChem CID: 3851038

CALCULATED PROPERTIES

• Acid pKa: 8.170888
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1711612
• LogD (pH = 7.4): 3.112568
• Log P: 3.1722493
• Molar Refractivity: 82.7142 cm^3
• Polarizability: 31.618599 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 2.59

Product Information

• Purity: 95%