2-chloro-N-{4-[(2,6-dimethylmorpholin-4-yl)sulfonyl]phenyl}acetamide

• ChemBase ID: 251338
• Molecular Formular: C14H19ClN2O4S
• Molecular Mass: 346.82966
• Monoisotopic Mass: 346.07540578
• SMILES: S(=O)(=O)(N1CC(OC(C1)C)C)c1ccc(NC(=O)CCl)cc1
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1)S(=O)(=O)N1CC(C)OC(C1)C
• InChI: InChI=1S/C14H19ClN2O4S/c1-10-8-17(9-11(2)21-10)22(19,20)13-5-3-12(4-6-13)16-14(18)7-15/h3-6,10-11H,7-9H2,1-2H3,(H,16,18)
• InChIKey: FFPDNVPIQHMRJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{4-[(2,6-dimethylmorpholin-4-yl)sulfonyl]phenyl}acetamide
• IUPAC Traditional name: 2-chloro-N-[4-(2,6-dimethylmorpholin-4-ylsulfonyl)phenyl]acetamide
• Synonyms: 2-chloro-N-{4-[(2,6-dimethylmorpholin-4-yl)sulfonyl]phenyl}acetamide

Database IDs

• MDL Number: MFCD07685920
• PubChem SID: 164307248
• PubChem CID: 16226848

CALCULATED PROPERTIES

• Acid pKa: 12.709861
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4163325
• LogD (pH = 7.4): 1.4163305
• Log P: 1.4163325
• Molar Refractivity: 85.5376 cm^3
• Polarizability: 33.429203 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 2.413

Product Information

• Purity: 95%