4-amino-3-methoxybenzene-1-sulfonamide

• ChemBase ID: 239303
• Molecular Formular: C7H10N2O3S
• Molecular Mass: 202.2309
• Monoisotopic Mass: 202.04121319
• SMILES: S(=O)(=O)(c1cc(c(cc1)N)OC)N
• Canonical SMILES: COc1cc(ccc1N)S(=O)(=O)N
• InChI: InChI=1S/C7H10N2O3S/c1-12-7-4-5(13(9,10)11)2-3-6(7)8/h2-4H,8H2,1H3,(H2,9,10,11)
• InChIKey: KIFWRBGNLWQFFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-methoxybenzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-3-methoxybenzenesulfonamide
• Synonyms: 4-amino-3-methoxybenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD00082817
• PubChem SID: 164295213
• PubChem CID: 13668246

CALCULATED PROPERTIES

• Acid pKa: 10.7893915
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.40765887
• LogD (pH = 7.4): -0.4074818
• Log P: -0.40732065
• Molar Refractivity: 49.3795 cm^3
• Polarizability: 19.334902 Å^3
• Polar Surface Area: 95.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): -0.316

Product Information

• Purity: 95%