2-ethoxy-5-[(morpholine-4-carbonyl)amino]benzene-1-sulfonyl chloride

• ChemBase ID: 798010
• Molecular Formular: C13H17ClN2O5S
• Molecular Mass: 348.80248
• Monoisotopic Mass: 348.05467033
• SMILES: c1(c(ccc(c1)NC(=O)N1CCOCC1)OCC)S(=O)(=O)Cl
• Canonical SMILES: CCOc1ccc(cc1S(=O)(=O)Cl)NC(=O)N1CCOCC1
• InChI: InChI=1S/C13H17ClN2O5S/c1-2-21-11-4-3-10(9-12(11)22(14,18)19)15-13(17)16-5-7-20-8-6-16/h3-4,9H,2,5-8H2,1H3,(H,15,17)
• InChIKey: PCRXMAUDYIDCBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-5-[(morpholine-4-carbonyl)amino]benzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-ethoxy-5-(morpholine-4-carbonylamino)benzenesulfonyl chloride
• Synonyms: 2-Ethoxy-5-[(morpholine-4-carbonyl)-amino]-benzenesulfonyl chloride

Database IDs

• CAS Number: 680618-10-4

CALCULATED PROPERTIES

• Acid pKa: 13.34451
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2517021
• LogD (pH = 7.4): 1.2517016
• Log P: 1.2517021
• Molar Refractivity: 83.8716 cm^3
• Polarizability: 32.395554 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%