3-(dimethylamino)-4-methylbenzene-1-sulfonamide

• ChemBase ID: 238947
• Molecular Formular: C9H14N2O2S
• Molecular Mass: 214.28466
• Monoisotopic Mass: 214.0775987
• SMILES: S(=O)(=O)(c1cc(N(C)C)c(cc1)C)N
• Canonical SMILES: CN(c1cc(ccc1C)S(=O)(=O)N)C
• InChI: InChI=1S/C9H14N2O2S/c1-7-4-5-8(14(10,12)13)6-9(7)11(2)3/h4-6H,1-3H3,(H2,10,12,13)
• InChIKey: STUKWLNTFJYQGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethylamino)-4-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-(dimethylamino)-4-methylbenzenesulfonamide
• Synonyms: 3-(dimethylamino)-4-methylbenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD22378665
• PubChem SID: 164294857
• PubChem CID: 80623

CALCULATED PROPERTIES

• Acid pKa: 10.514836
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2004269
• LogD (pH = 7.4): 1.2004427
• Log P: 1.2007419
• Molar Refractivity: 57.6857 cm^3
• Polarizability: 22.203209 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 1.183

Product Information

• Purity: 95%