N-[2-chloro-5-(morpholine-4-sulfonyl)phenyl]-2-{[(2-methoxyphenyl)methyl]amino}acetamide

• ChemBase ID: 232479
• Molecular Formular: C20H24ClN3O5S
• Molecular Mass: 453.93966
• Monoisotopic Mass: 453.11251956
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc(NC(=O)CNCc2c(OC)cccc2)c(cc1)Cl
• Canonical SMILES: COc1ccccc1CNCC(=O)Nc1cc(ccc1Cl)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C20H24ClN3O5S/c1-28-19-5-3-2-4-15(19)13-22-14-20(25)23-18-12-16(6-7-17(18)21)30(26,27)24-8-10-29-11-9-24/h2-7,12,22H,8-11,13-14H2,1H3,(H,23,25)
• InChIKey: DRZKTIUSIFEDEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-chloro-5-(morpholine-4-sulfonyl)phenyl]-2-{[(2-methoxyphenyl)methyl]amino}acetamide
• IUPAC Traditional name: N-[2-chloro-5-(morpholine-4-sulfonyl)phenyl]-2-{[(2-methoxyphenyl)methyl]amino}acetamide
• Synonyms: N-[2-Chloro-5-(morpholine-4-sulfonyl)-phenyl]-2-(2-methoxy-benzylamino)-acetamide

Database IDs

• MDL Number: MFCD04613323
• PubChem SID: 164288389
• PubChem CID: 3791906

CALCULATED PROPERTIES

• Acid pKa: 11.94968
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.3245133
• LogD (pH = 7.4): 1.3283685
• Log P: 1.7251357
• Molar Refractivity: 115.9617 cm^3
• Polarizability: 45.24939 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.945

Product Information

• Purity: 95%