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

• ChemBase ID: 233609
• Molecular Formular: C13H17ClN2O4S
• Molecular Mass: 332.80308
• Monoisotopic Mass: 332.05975571
• SMILES: S(=O)(=O)(N1CCOCC1)c1ccc(NC(=O)C(Cl)C)cc1
• Canonical SMILES: CC(C(=O)Nc1ccc(cc1)S(=O)(=O)N1CCOCC1)Cl
• InChI: InChI=1S/C13H17ClN2O4S/c1-10(14)13(17)15-11-2-4-12(5-3-11)21(18,19)16-6-8-20-9-7-16/h2-5,10H,6-9H2,1H3,(H,15,17)
• InChIKey: LBTLDDGGEPEYCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05263174
• PubChem SID: 164289519
• PubChem CID: 3827773

CALCULATED PROPERTIES

• Acid pKa: 12.598924
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1519467
• LogD (pH = 7.4): 1.151944
• Log P: 1.1519467
• Molar Refractivity: 81.1939 cm^3
• Polarizability: 31.605618 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.904

Product Information

• Purity: 95%