4-amino-5-methoxy-N,2-dimethylbenzene-1-sulfonamide

• ChemBase ID: 294183
• Molecular Formular: C9H14N2O3S
• Molecular Mass: 230.28406
• Monoisotopic Mass: 230.07251332
• SMILES: O=S(=O)(c1cc(OC)c(N)cc1C)NC
• Canonical SMILES: COc1cc(c(cc1N)C)S(=O)(=O)NC
• InChI: InChI=1S/C9H14N2O3S/c1-6-4-7(10)8(14-3)5-9(6)15(12,13)11-2/h4-5,11H,10H2,1-3H3
• InChIKey: GWSQAGVGSHXRJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-methoxy-N,2-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-5-methoxy-N,2-dimethylbenzenesulfonamide
• Synonyms: 4-Amino-5-methoxy-N,2-dimethylbenzenesulfonamide

Database IDs

• CAS Number: 49564-57-0
• PubChem SID: 180679714
• PubChem CID: 170791

CALCULATED PROPERTIES

• Acid pKa: 10.933017
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.32914
• LogD (pH = 7.4): 0.32965606
• Log P: 0.32977682
• Molar Refractivity: 59.3174 cm^3
• Polarizability: 22.91672 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%