4-amino-2-methylbenzene-1-sulfonamide

• ChemBase ID: 269867
• Molecular Formular: C7H10N2O2S
• Molecular Mass: 186.2315
• Monoisotopic Mass: 186.04629857
• SMILES: S(=O)(=O)(c1c(cc(cc1)N)C)N
• Canonical SMILES: Nc1ccc(c(c1)C)S(=O)(=O)N
• InChI: InChI=1S/C7H10N2O2S/c1-5-4-6(8)2-3-7(5)12(9,10)11/h2-4H,8H2,1H3,(H2,9,10,11)
• InChIKey: PPGSUPFDLFLUAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-2-methylbenzenesulfonamide
• Synonyms: 4-amino-2-methylbenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD11621528
• PubChem SID: 164325777
• PubChem CID: 3023605

CALCULATED PROPERTIES

• Acid pKa: 11.205054
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.2632855
• LogD (pH = 7.4): 0.26370564
• Log P: 0.263772
• Molar Refractivity: 47.9575 cm^3
• Polarizability: 18.539686 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): -0.073

Product Information

• Purity: 95%