5-amino-N,2-dimethylbenzene-1-sulfonamide

• ChemBase ID: 242774
• Molecular Formular: C8H12N2O2S
• Molecular Mass: 200.25808
• Monoisotopic Mass: 200.06194863
• SMILES: S(=O)(=O)(c1cc(N)ccc1C)NC
• Canonical SMILES: CNS(=O)(=O)c1cc(N)ccc1C
• InChI: InChI=1S/C8H12N2O2S/c1-6-3-4-7(9)5-8(6)13(11,12)10-2/h3-5,10H,9H2,1-2H3
• InChIKey: MJDDMEMUOZNKIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-N,2-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: 5-amino-N,2-dimethylbenzenesulfonamide
• Synonyms: 5-amino-N,2-dimethylbenzenesulfonamide

Database IDs

• MDL Number: MFCD06373465
• PubChem SID: 164298684
• PubChem CID: 235521

CALCULATED PROPERTIES

• Acid pKa: 10.438327
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.48626232
• LogD (pH = 7.4): 0.4870811
• Log P: 0.4874481
• Molar Refractivity: 52.8542 cm^3
• Polarizability: 20.371134 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 0.543

Product Information

• Purity: 95%