3-amino-4,5-dimethylbenzene-1-sulfonamide

• ChemBase ID: 245861
• Molecular Formular: C8H12N2O2S
• Molecular Mass: 200.25808
• Monoisotopic Mass: 200.06194863
• SMILES: S(=O)(=O)(c1cc(c(c(c1)C)C)N)N
• Canonical SMILES: Cc1cc(cc(c1C)N)S(=O)(=O)N
• InChI: InChI=1S/C8H12N2O2S/c1-5-3-7(13(10,11)12)4-8(9)6(5)2/h3-4H,9H2,1-2H3,(H2,10,11,12)
• InChIKey: YXQMLWCILAYJQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4,5-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-4,5-dimethylbenzenesulfonamide
• Synonyms: 3-amino-4,5-dimethylbenzenesulfonamide

Database IDs

• CAS Number: 101251-33-6
• MDL Number: MFCD07311123
• PubChem SID: 164301771
• PubChem CID: 4961879

CALCULATED PROPERTIES

• Acid pKa: 10.566533
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7767893
• LogD (pH = 7.4): 0.7769262
• Log P: 0.7771934
• Molar Refractivity: 52.9987 cm^3
• Polarizability: 20.296387 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 0.326

Product Information

• Purity: 95%