4-amino-2,5-dimethoxybenzene-1-sulfonamide

• ChemBase ID: 274410
• Molecular Formular: C8H12N2O4S
• Molecular Mass: 232.25688
• Monoisotopic Mass: 232.05177787
• SMILES: S(=O)(=O)(c1cc(c(cc1OC)N)OC)N
• Canonical SMILES: COc1cc(c(cc1N)OC)S(=O)(=O)N
• InChI: InChI=1S/C8H12N2O4S/c1-13-6-4-8(15(10,11)12)7(14-2)3-5(6)9/h3-4H,9H2,1-2H3,(H2,10,11,12)
• InChIKey: XUEVFQRBADJXLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2,5-dimethoxybenzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-2,5-dimethoxybenzenesulfonamide
• Synonyms: 4-amino-2,5-dimethoxybenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD00025395
• PubChem SID: 164330320
• PubChem CID: 96827

CALCULATED PROPERTIES

• Acid pKa: 10.218397
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5651727
• LogD (pH = 7.4): -0.5655781
• Log P: -0.5649919
• Molar Refractivity: 55.8427 cm^3
• Polarizability: 21.892094 Å^3
• Polar Surface Area: 104.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): -0.819

Product Information

• Purity: 95%