4-amino-3-methylbenzene-1-sulfonamide

• ChemBase ID: 66348
• Molecular Formular: C7H10N2O2S
• Molecular Mass: 186.2315
• Monoisotopic Mass: 186.04629857
• SMILES: c1(cc(c(cc1)N)C)S(=O)(=O)N
• Canonical SMILES: Nc1ccc(cc1C)S(=O)(=O)N
• InChI: InChI=1S/C7H10N2O2S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-4H,8H2,1H3,(H2,9,10,11)
• InChIKey: IGQGXIVCGKMRAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-3-methylbenzenesulfonamide
• Synonyms: 4-Amino-3-methylbenzenesulphonamide 95%; 4-Amino-3-methylbenzenesulfonamide

Database IDs

• CAS Number: 53297-70-4
• MDL Number: MFCD00466840
• PubChem SID: 162032086
• PubChem CID: 143037

CALCULATED PROPERTIES

• Acid pKa: 11.028904
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.26356372
• LogD (pH = 7.4): 0.263679
• Log P: 0.263772
• Molar Refractivity: 47.9575 cm^3
• Polarizability: 18.538258 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%