N-[4-chloro-3-(morpholine-4-sulfonyl)phenyl]-2-(methylamino)acetamide hydrochloride

• ChemBase ID: 233000
• Molecular Formular: C13H19Cl2N3O4S
• Molecular Mass: 384.27866
• Monoisotopic Mass: 383.04733246
• SMILES: S(=O)(=O)(c1cc(NC(=O)CNC)ccc1Cl)N1CCOCC1.Cl
• Canonical SMILES: CNCC(=O)Nc1ccc(c(c1)S(=O)(=O)N1CCOCC1)Cl.Cl
• InChI: InChI=1S/C13H18ClN3O4S.ClH/c1-15-9-13(18)16-10-2-3-11(14)12(8-10)22(19,20)17-4-6-21-7-5-17;/h2-3,8,15H,4-7,9H2,1H3,(H,16,18);1H
• InChIKey: ILXAIOIDNVXRPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08448134
• PubChem SID: 164288910
• PubChem CID: 20847921

CALCULATED PROPERTIES

• Acid pKa: 13.027861
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6061668
• LogD (pH = 7.4): -0.9165536
• Log P: 0.15833385
• Molar Refractivity: 84.8859 cm^3
• Polarizability: 33.20247 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 246 - 248°C
• Hydrophobicity(logP): 0.695

Product Information

• Purity: 95%
• Salt Data: HCl