3-amino-N,4-dimethylbenzene-1-sulfonamide

• ChemBase ID: 258494
• Molecular Formular: C8H12N2O2S
• Molecular Mass: 200.25808
• Monoisotopic Mass: 200.06194863
• SMILES: S(=O)(=O)(c1cc(c(cc1)C)N)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(c(c1)N)C
• InChI: InChI=1S/C8H12N2O2S/c1-6-3-4-7(5-8(6)9)13(11,12)10-2/h3-5,10H,9H2,1-2H3
• InChIKey: BYMSHRYDXXJNNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N,4-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N,4-dimethylbenzenesulfonamide
• Synonyms: 3-amino-N,4-dimethylbenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD09881074
• PubChem SID: 164314404
• PubChem CID: 24270768

CALCULATED PROPERTIES

• Acid pKa: 10.487312
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4871979
• LogD (pH = 7.4): 0.48713043
• Log P: 0.4874481
• Molar Refractivity: 52.8542 cm^3
• Polarizability: 20.370564 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Hydrophobicity(logP): 0.493

Product Information

• Purity: 95%