2-chloro-N-[4-ethoxy-3-(pyrrolidine-1-sulfonyl)phenyl]acetamide

• ChemBase ID: 250427
• Molecular Formular: C14H19ClN2O4S
• Molecular Mass: 346.82966
• Monoisotopic Mass: 346.07540578
• SMILES: S(=O)(=O)(c1cc(NC(=O)CCl)ccc1OCC)N1CCCC1
• Canonical SMILES: CCOc1ccc(cc1S(=O)(=O)N1CCCC1)NC(=O)CCl
• InChI: InChI=1S/C14H19ClN2O4S/c1-2-21-12-6-5-11(16-14(18)10-15)9-13(12)22(19,20)17-7-3-4-8-17/h5-6,9H,2-4,7-8,10H2,1H3,(H,16,18)
• InChIKey: VBJNGCSGCLDDTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4-ethoxy-3-(pyrrolidine-1-sulfonyl)phenyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[4-ethoxy-3-(pyrrolidine-1-sulfonyl)phenyl]acetamide
• Synonyms: 2-chloro-N-[4-ethoxy-3-(pyrrolidin-1-ylsulfonyl)phenyl]acetamide

Database IDs

• MDL Number: MFCD07348606
• PubChem SID: 164306337
• PubChem CID: 7131075

CALCULATED PROPERTIES

• Acid pKa: 13.375845
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.406617
• LogD (pH = 7.4): 1.4066166
• Log P: 1.406617
• Molar Refractivity: 86.3783 cm^3
• Polarizability: 33.416 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): 2.161

Product Information

• Purity: 95%