4-amino-2-methoxy-N-methylbenzene-1-sulfonamide

• ChemBase ID: 268806
• Molecular Formular: C8H12N2O3S
• Molecular Mass: 216.25748
• Monoisotopic Mass: 216.05686325
• SMILES: S(=O)(=O)(c1c(cc(cc1)N)OC)NC
• Canonical SMILES: COc1cc(N)ccc1S(=O)(=O)NC
• InChI: InChI=1S/C8H12N2O3S/c1-10-14(11,12)8-4-3-6(9)5-7(8)13-2/h3-5,10H,9H2,1-2H3
• InChIKey: FGXLWAXAUSOKJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11621463
• PubChem SID: 164324716
• PubChem CID: 43257014

CALCULATED PROPERTIES

• Acid pKa: 10.395683
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.1837979
• LogD (pH = 7.4): -0.18403482
• Log P: -0.18364456
• Molar Refractivity: 54.2762 cm^3
• Polarizability: 21.162172 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189°C
• Hydrophobicity(logP): -0.263

Product Information

• Purity: 95%