N-[2-({[(2E)-3-(4-chlorophenyl)prop-2-en-1-yl](methyl)amino}methyl)phenyl]-2-hydroxy-S-(4-methoxyphenyl)ethane-1-sulfonamido; phosphoperoxol

• ChemBase ID: 313218
• Molecular Formular: C26H30ClN2O8PS
• Molecular Mass: 597.016761
• Monoisotopic Mass: 596.11490124
• SMILES: c1(N(S(=O)(=O)c2ccc(cc2)OC)CCO)c(CN(C/C=C/c2ccc(cc2)Cl)C)cccc1.P(=O)(=O)OO
• Canonical SMILES: OOP(=O)=O.OCCN(S(=O)(=O)c1ccc(cc1)OC)c1ccccc1CN(C/C=C/c1ccc(cc1)Cl)C
• InChI: InChI=1S/C26H29ClN2O4S.HO4P/c1-28(17-5-6-21-9-11-23(27)12-10-21)20-22-7-3-4-8-26(22)29(18-19-30)34(31,32)25-15-13-24(33-2)14-16-25;1-4-5(2)3/h3-16,30H,17-20H2,1-2H3;1H/b6-5+
• InChIKey: FQBSTDMKIZCLBW-IPZCTEOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-({[(2E)-3-(4-chlorophenyl)prop-2-en-1-yl](methyl)amino}methyl)phenyl]-2-hydroxy-S-(4-methoxyphenyl)ethane-1-sulfonamido; phosphoperoxol
• IUPAC Traditional name: N-[2-({[(2E)-3-(4-chlorophenyl)prop-2-en-1-yl](methyl)amino}methyl)phenyl]-2-hydroxy-S-(4-methoxyphenyl)ethanesulfonamido; phosphoperoxol
• Synonyms: KN-93 Phosphate

Database IDs

• CAS Number: 1188890-41-6

CALCULATED PROPERTIES

• Acid pKa: 15.527495
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.273763
• LogD (pH = 7.4): 4.034938
• Log P: 4.7166443
• Molar Refractivity: 138.8211 cm^3
• Polarizability: 54.022114 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Free Base