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

• ChemBase ID: 233611
• Molecular Formular: C14H19ClN2O4S
• Molecular Mass: 346.82966
• Monoisotopic Mass: 346.07540578
• SMILES: S(=O)(=O)(c1cc(NC(=O)C(Cl)C)ccc1C)N1CCOCC1
• Canonical SMILES: O=C(C(Cl)C)Nc1ccc(c(c1)S(=O)(=O)N1CCOCC1)C
• InChI: InChI=1S/C14H19ClN2O4S/c1-10-3-4-12(16-14(18)11(2)15)9-13(10)22(19,20)17-5-7-21-8-6-17/h3-4,9,11H,5-8H2,1-2H3,(H,16,18)
• InChIKey: ZEGMZAATHVAXFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4-methyl-3-(morpholine-4-sulfonyl)phenyl]propanamide
• IUPAC Traditional name: 2-chloro-N-[4-methyl-3-(morpholine-4-sulfonyl)phenyl]propanamide
• Synonyms: 2-chloro-N-[4-methyl-3-(morpholin-4-ylsulfonyl)phenyl]propanamide

Database IDs

• MDL Number: MFCD05263144
• PubChem SID: 164289521
• PubChem CID: 5182600

CALCULATED PROPERTIES

• Acid pKa: 13.135269
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6653681
• LogD (pH = 7.4): 1.6653674
• Log P: 1.6653681
• Molar Refractivity: 86.2351 cm^3
• Polarizability: 33.358765 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): 2.403

Product Information

• Purity: 95%