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

• ChemBase ID: 78219
• Molecular Formular: C8H12N2O3S
• Molecular Mass: 216.25748
• Monoisotopic Mass: 216.05686325
• SMILES: Nc1ccc(cc1)S(=O)(=O)N(C)OC
• Canonical SMILES: CON(S(=O)(=O)c1ccc(cc1)N)C
• InChI: InChI=1S/C8H12N2O3S/c1-10(13-2)14(11,12)8-5-3-7(9)4-6-8/h3-6H,9H2,1-2H3
• InChIKey: DOUAEAXZVWSUCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-methoxy-N-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N-methoxy-N-methylbenzenesulfonamide
• Synonyms: 4-amino-N-methoxy-N-methylbenzenesulfonamide; 4-Amino-N-methoxy-N-methylbenzenesulphonamide

Database IDs

• CAS Number: 33529-48-5
• MDL Number: MFCD07323332
• PubChem SID: 162104405
• PubChem CID: 4962658

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.34863445
• LogD (pH = 7.4): 0.34880355
• Log P: 0.3488057
• Molar Refractivity: 54.0599 cm^3
• Polarizability: 21.173012 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 0.026

Product Information

• Purity: 95%