4-ethoxy-N-(3-methoxypropyl)benzene-1-sulfonamide

• ChemBase ID: 250946
• Molecular Formular: C12H19NO4S
• Molecular Mass: 273.34856
• Monoisotopic Mass: 273.10347909
• SMILES: S(=O)(=O)(c1ccc(cc1)OCC)NCCCOC
• Canonical SMILES: COCCCNS(=O)(=O)c1ccc(cc1)OCC
• InChI: InChI=1S/C12H19NO4S/c1-3-17-11-5-7-12(8-6-11)18(14,15)13-9-4-10-16-2/h5-8,13H,3-4,9-10H2,1-2H3
• InChIKey: JINMADIUIJKZDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxy-N-(3-methoxypropyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-ethoxy-N-(3-methoxypropyl)benzenesulfonamide
• Synonyms: 4-ethoxy-N-(3-methoxypropyl)benzene-1-sulfonamide

Database IDs

• MDL Number: MFCD05092378
• PubChem SID: 164306856
• PubChem CID: 2439947

CALCULATED PROPERTIES

• Acid pKa: 10.448677
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0150692
• LogD (pH = 7.4): 1.0147297
• Log P: 1.0150735
• Molar Refractivity: 70.2333 cm^3
• Polarizability: 28.051775 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.089

Product Information

• Purity: 95%