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

• ChemBase ID: 268185
• Molecular Formular: C8H12N2O2S
• Molecular Mass: 200.25808
• Monoisotopic Mass: 200.06194863
• SMILES: S(=O)(=O)(c1c(cc(cc1)N)C)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1C)N
• InChI: InChI=1S/C8H12N2O2S/c1-6-5-7(9)3-4-8(6)13(11,12)10-2/h3-5,10H,9H2,1-2H3
• InChIKey: AGEWPULBQLAYAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N,2-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N,2-dimethylbenzenesulfonamide
• Synonyms: 4-amino-N,2-dimethylbenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD11621467
• PubChem SID: 164324095
• PubChem CID: 43257018

CALCULATED PROPERTIES

• Acid pKa: 11.163423
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.48693034
• LogD (pH = 7.4): 0.48737523
• Log P: 0.4874481
• Molar Refractivity: 52.8542 cm^3
• Polarizability: 20.371231 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): 0.543

Product Information

• Purity: 95%