2-ethoxy-5-(morpholine-4-sulfonyl)aniline

• ChemBase ID: 233301
• Molecular Formular: C12H18N2O4S
• Molecular Mass: 286.34732
• Monoisotopic Mass: 286.09872807
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc(c(cc1)OCC)N
• Canonical SMILES: CCOc1ccc(cc1N)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C12H18N2O4S/c1-2-18-12-4-3-10(9-11(12)13)19(15,16)14-5-7-17-8-6-14/h3-4,9H,2,5-8,13H2,1H3
• InChIKey: KXULWZPHEQZNOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-5-(morpholine-4-sulfonyl)aniline
• IUPAC Traditional name: 2-ethoxy-5-(morpholine-4-sulfonyl)aniline
• Synonyms: 2-ethoxy-5-(morpholin-4-ylsulfonyl)aniline

Database IDs

• MDL Number: MFCD04638770
• PubChem SID: 164289211
• PubChem CID: 5013290

CALCULATED PROPERTIES

• Acid pKa: 19.931292
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.17798331
• LogD (pH = 7.4): 0.17833452
• Log P: 0.178339
• Molar Refractivity: 72.996 cm^3
• Polarizability: 28.49749 Å^3
• Polar Surface Area: 81.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 1.319

Product Information

• Purity: 95%