3-amino-4-ethoxy-N,N-dimethylbenzene-1-sulfonamide

• ChemBase ID: 277738
• Molecular Formular: C10H16N2O3S
• Molecular Mass: 244.31064
• Monoisotopic Mass: 244.08816338
• SMILES: S(=O)(=O)(c1cc(c(cc1)OCC)N)N(C)C
• Canonical SMILES: CCOc1ccc(cc1N)S(=O)(=O)N(C)C
• InChI: InChI=1S/C10H16N2O3S/c1-4-15-10-6-5-8(7-9(10)11)16(13,14)12(2)3/h5-7H,4,11H2,1-3H3
• InChIKey: XVISQAXVPDHRDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-ethoxy-N,N-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-4-ethoxy-N,N-dimethylbenzenesulfonamide
• Synonyms: 3-amino-4-ethoxy-N,N-dimethylbenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD09900556
• PubChem SID: 164333648
• PubChem CID: 24270661

CALCULATED PROPERTIES

• Acid pKa: 19.934673
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3964811
• LogD (pH = 7.4): 0.39683494
• Log P: 0.39683944
• Molar Refractivity: 63.9215 cm^3
• Polarizability: 24.819965 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 1.372

Product Information

• Purity: 95%