2-ethoxy-5-(pyridine-2-amido)benzene-1-sulfonyl chloride

• ChemBase ID: 798012
• Molecular Formular: C14H13ClN2O4S
• Molecular Mass: 340.78202
• Monoisotopic Mass: 340.02845559
• SMILES: c1(c(ccc(c1)NC(=O)c1ncccc1)OCC)S(=O)(=O)Cl
• Canonical SMILES: CCOc1ccc(cc1S(=O)(=O)Cl)NC(=O)c1ccccn1
• InChI: InChI=1S/C14H13ClN2O4S/c1-2-21-12-7-6-10(9-13(12)22(15,19)20)17-14(18)11-5-3-4-8-16-11/h3-9H,2H2,1H3,(H,17,18)
• InChIKey: XPGRHTBDPVXBHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 680618-08-0

CALCULATED PROPERTIES

• Acid pKa: 11.092434
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3787432
• LogD (pH = 7.4): 2.3786643
• Log P: 2.3787482
• Molar Refractivity: 84.4686 cm^3
• Polarizability: 32.522057 Å^3
• Polar Surface Area: 85.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%