2-chloro-N-[4-chloro-3-(morpholine-4-sulfonyl)phenyl]acetamide

• ChemBase ID: 229309
• Molecular Formular: C12H14Cl2N2O4S
• Molecular Mass: 353.22156
• Monoisotopic Mass: 352.0051333
• SMILES: S(=O)(=O)(c1cc(NC(=O)CCl)ccc1Cl)N1CCOCC1
• Canonical SMILES: ClCC(=O)Nc1ccc(c(c1)S(=O)(=O)N1CCOCC1)Cl
• InChI: InChI=1S/C12H14Cl2N2O4S/c13-8-12(17)15-9-1-2-10(14)11(7-9)21(18,19)16-3-5-20-6-4-16/h1-2,7H,3-6,8H2,(H,15,17)
• InChIKey: DGQBLXIZLVFBCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4-chloro-3-(morpholine-4-sulfonyl)phenyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[4-chloro-3-(morpholine-4-sulfonyl)phenyl]acetamide
• Synonyms: 2-Chloro-N-[4-chloro-3-(morpholine-4-sulfonyl)-phenyl]-acetamide

Database IDs

• MDL Number: MFCD03147301
• PubChem SID: 164285219
• PubChem CID: 3816252

CALCULATED PROPERTIES

• Acid pKa: 13.00233
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1872271
• LogD (pH = 7.4): 1.187226
• Log P: 1.1872271
• Molar Refractivity: 81.5048 cm^3
• Polarizability: 31.761364 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.878

Product Information

• Purity: 95%