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

• ChemBase ID: 797950
• Molecular Formular: C13H17ClN2O4S
• Molecular Mass: 332.80308
• Monoisotopic Mass: 332.05975571
• SMILES: c1(c(ccc(c1)NC(=O)N1CCCC1)OCC)S(=O)(=O)Cl
• Canonical SMILES: CCOc1ccc(cc1S(=O)(=O)Cl)NC(=O)N1CCCC1
• InChI: InChI=1S/C13H17ClN2O4S/c1-2-20-11-6-5-10(9-12(11)21(14,18)19)15-13(17)16-7-3-4-8-16/h5-6,9H,2-4,7-8H2,1H3,(H,15,17)
• InChIKey: KYVQCVBMLZMRKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 680618-12-6

CALCULATED PROPERTIES

• Acid pKa: 13.372358
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8759999
• LogD (pH = 7.4): 1.8759996
• Log P: 1.8759999
• Molar Refractivity: 82.3381 cm^3
• Polarizability: 31.646177 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%