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

• ChemBase ID: 21492
• Molecular Formular: C15H18N2O2S
• Molecular Mass: 290.38062
• Monoisotopic Mass: 290.10889883
• SMILES: S(=O)(=O)(Nc1c(cc(cc1C)C)C)c1ccc(N)cc1
• Canonical SMILES: Cc1cc(C)c(c(c1)C)NS(=O)(=O)c1ccc(cc1)N
• InChI: InChI=1S/C15H18N2O2S/c1-10-8-11(2)15(12(3)9-10)17-20(18,19)14-6-4-13(16)5-7-14/h4-9,17H,16H2,1-3H3
• InChIKey: XBMADYXUVVGVFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02056359
• PubChem SID: 160984799
• PubChem CID: 584320

CALCULATED PROPERTIES

• Acid pKa: 8.709187
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1717076
• LogD (pH = 7.4): 3.1538646
• Log P: 3.1722493
• Molar Refractivity: 82.7142 cm^3
• Polarizability: 31.617811 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false