4-amino-N-(2,5-dimethylphenyl)benzene-1-sulfonamide

• ChemBase ID: 35348
• Molecular Formular: C14H16N2O2S
• Molecular Mass: 276.35404
• Monoisotopic Mass: 276.09324876
• SMILES: S(=O)(=O)(Nc1c(ccc(c1)C)C)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)Nc1cc(C)ccc1C
• InChI: InChI=1S/C14H16N2O2S/c1-10-3-4-11(2)14(9-10)16-19(17,18)13-7-5-12(15)6-8-13/h3-9,16H,15H2,1-2H3
• InChIKey: FPFZOIOKBHAJLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(2,5-dimethylphenyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N-(2,5-dimethylphenyl)benzenesulfonamide
• Synonyms: 4-Amino-N-(2,5-dimethylphenyl)benzenesulfonamide

Database IDs

• MDL Number: MFCD01016107
• PubChem SID: 160998655
• PubChem CID: 15333190

CALCULATED PROPERTIES

• Acid pKa: 8.509262
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6581867
• LogD (pH = 7.4): 2.630138
• Log P: 2.658828
• Molar Refractivity: 77.673 cm^3
• Polarizability: 29.853954 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