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

• ChemBase ID: 798014
• Molecular Formular: C14H19ClN2O4S
• Molecular Mass: 346.82966
• Monoisotopic Mass: 346.07540578
• SMILES: c1(c(ccc(c1)NC(=O)N1CCCCC1)OCC)S(=O)(=O)Cl
• Canonical SMILES: CCOc1ccc(cc1S(=O)(=O)Cl)NC(=O)N1CCCCC1
• InChI: InChI=1S/C14H19ClN2O4S/c1-2-21-12-7-6-11(10-13(12)22(15,19)20)16-14(18)17-8-4-3-5-9-17/h6-7,10H,2-5,8-9H2,1H3,(H,16,18)
• InChIKey: RAWPRYZXTOLPJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 680618-11-5

CALCULATED PROPERTIES

• Acid pKa: 13.372367
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3205686
• LogD (pH = 7.4): 2.320568
• Log P: 2.3205686
• Molar Refractivity: 86.9391 cm^3
• Polarizability: 33.47089 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%