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

• ChemBase ID: 270142
• Molecular Formular: C8H12N2O3S
• Molecular Mass: 216.25748
• Monoisotopic Mass: 216.05686325
• SMILES: S(=O)(=O)(c1c(cc(cc1)OC)N)NC
• Canonical SMILES: COc1ccc(c(c1)N)S(=O)(=O)NC
• InChI: InChI=1S/C8H12N2O3S/c1-10-14(11,12)8-4-3-6(13-2)5-7(8)9/h3-5,10H,9H2,1-2H3
• InChIKey: ZHWWTCXIXHPJMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11118285
• PubChem SID: 164326052
• PubChem CID: 29043050

CALCULATED PROPERTIES

• Acid pKa: 10.790981
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.18365839
• LogD (pH = 7.4): -0.18380107
• Log P: -0.18364456
• Molar Refractivity: 54.2762 cm^3
• Polarizability: 21.161554 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.957

Product Information

• Purity: 95%