2-chloro-N-[2-chloro-5-(morpholine-4-sulfonyl)phenyl]acetamide

• ChemBase ID: 229271
• Molecular Formular: C12H14Cl2N2O4S
• Molecular Mass: 353.22156
• Monoisotopic Mass: 352.0051333
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc(NC(=O)CCl)c(cc1)Cl
• Canonical SMILES: ClCC(=O)Nc1cc(ccc1Cl)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C12H14Cl2N2O4S/c13-8-12(17)15-11-7-9(1-2-10(11)14)21(18,19)16-3-5-20-6-4-16/h1-2,7H,3-6,8H2,(H,15,17)
• InChIKey: IPBSJPNBBDIMHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-chloro-5-(morpholine-4-sulfonyl)phenyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[2-chloro-5-(morpholine-4-sulfonyl)phenyl]acetamide
• Synonyms: 2-Chloro-N-[2-chloro-5-(morpholine-4-sulfonyl)-phenyl]-acetamide

Database IDs

• MDL Number: MFCD03152191
• PubChem SID: 164285181
• PubChem CID: 3409403

CALCULATED PROPERTIES

• Acid pKa: 11.931038
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.187227
• LogD (pH = 7.4): 1.187215
• Log P: 1.1872271
• Molar Refractivity: 81.5048 cm^3
• Polarizability: 31.754343 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): 1.328

Product Information

• Purity: 95%