4-(methylamino)benzene-1-sulfonamide

• ChemBase ID: 265062
• Molecular Formular: C7H10N2O2S
• Molecular Mass: 186.2315
• Monoisotopic Mass: 186.04629857
• SMILES: S(=O)(=O)(c1ccc(NC)cc1)N
• Canonical SMILES: CNc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C7H10N2O2S/c1-9-6-2-4-7(5-3-6)12(8,10)11/h2-5,9H,1H3,(H2,8,10,11)
• InChIKey: FJVAYUUWTJKKNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylamino)benzene-1-sulfonamide
• IUPAC Traditional name: 4-(methylamino)benzenesulfonamide
• Synonyms: 4-(methylamino)benzene-1-sulfonamide

Database IDs

• MDL Number: MFCD11207384
• PubChem SID: 164320972
• PubChem CID: 14612854

CALCULATED PROPERTIES

• Acid pKa: 10.972721
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.051005144
• LogD (pH = 7.4): 0.051938586
• Log P: 0.052054714
• Molar Refractivity: 48.4097 cm^3
• Polarizability: 18.61131 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 0.182

Product Information

• Purity: 95%