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

• ChemBase ID: 229341
• Molecular Formular: C16H24ClN3O4S
• Molecular Mass: 389.89746
• Monoisotopic Mass: 389.11760494
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc(c(cc1)N(CC)CC)NC(=O)CCl
• Canonical SMILES: CCN(c1ccc(cc1NC(=O)CCl)S(=O)(=O)N1CCOCC1)CC
• InChI: InChI=1S/C16H24ClN3O4S/c1-3-19(4-2)15-6-5-13(11-14(15)18-16(21)12-17)25(22,23)20-7-9-24-10-8-20/h5-6,11H,3-4,7-10,12H2,1-2H3,(H,18,21)
• InChIKey: VBCHOURZCIUIHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03970391
• PubChem SID: 164285251
• PubChem CID: 3847479

CALCULATED PROPERTIES

• Acid pKa: 12.642679
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4046786
• LogD (pH = 7.4): 1.4048378
• Log P: 1.4048423
• Molar Refractivity: 100.6258 cm^3
• Polarizability: 38.24475 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 2.689

Product Information

• Purity: 95%