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[ CAS No. 173529-10-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 173529-10-7
Chemical Structure| 173529-10-7
Structure of 173529-10-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 173529-10-7 ]

CAS No. :173529-10-7 MDL No. :MFCD00945108
Formula : C20H18N2O4S Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 382.43 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 173529-10-7 ]

Physicochemical Properties

Num. heavy atoms : 27
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.05
Num. rotatable bonds : 6
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 106.58
TPSA : 89.24 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.13
Log Po/w (XLOGP3) : 2.52
Log Po/w (WLOGP) : 3.97
Log Po/w (MLOGP) : 2.34
Log Po/w (SILICOS-IT) : 1.86
Consensus Log Po/w : 2.56

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.9
Solubility : 0.0486 mg/ml ; 0.000127 mol/l
Class : Soluble
Log S (Ali) : -4.04
Solubility : 0.0349 mg/ml ; 0.0000911 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.79
Solubility : 0.000617 mg/ml ; 0.00000161 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.1

Safety of [ 173529-10-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 173529-10-7 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 173529-10-7 ]

[ 173529-10-7 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 173529-10-7 ]
  • [ 3235-69-6 ]
  • [ CAS Unavailable ]
  • [ 541-41-3 ]
  • [ 345206-84-0 ]
YieldReaction ConditionsOperation in experiment
With triethylamine In dichloromethane; acetonitrile 17 (E)-4-(2-(2-(N-Morpholinoacetyl-N-(4-methoxybenzenesulfonyl)amino)phenyl)ethenyl)pyridine 1-oxide hydrochloride EXAMPLE 17 (ANOTHER METHOD FOR PREPARATION) (E)-4-(2-(2-(N-Morpholinoacetyl-N-(4-methoxybenzenesulfonyl)amino)phenyl)ethenyl)pyridine 1-oxide hydrochloride Morpholinoacetic acid (5.18 g) prepared in the same manner as Reference Example 1 was dissolved in methylene chloride (230 ml), and triethylamine (4.86 g) was added thereto. To the mixture was added dropwise ethyl chlorocarbonate (5.21 g) under ice-cooling, and the mixture was stirred for thirty minutes at room temperature. To the mixture was added (E)-4-(2-(2-(N-(4-methoxybenzenesulfonyl)amino)phenyl)ethenyl)pyridine 1-oxide (7.65 g) and the mixture was further stirred for three hours at room temperature. The reaction solution was washed with water, dried over magnesium sulfate and concentrated. The resultant residue was dissolved in acetonitrile. To the solutuion was added hydrochloric acid-methanol and the mixture was stirred over night at room temperature. The precipitated crystals were filtered off, washed with acetonitrile and further with ether and the crude crystals were obtained. The recrystallizaion from methanol yielded the objective compound (8.16 g).
YieldReaction ConditionsOperation in experiment
20 (E)-4-[2-[2-[[(p-Methoxyphenyl)sulfonyl]amino]phenyl]ethenyl]pyridine 1-oxide EXAMPLE 20 (E)-4-[2-[2-[[(p-Methoxyphenyl)sulfonyl]amino]phenyl]ethenyl]pyridine 1-oxide In 10 ml of acetic acid was dissolved 1.83 g of the compound obtained in Example 3. Then, 2.80 g of 30% aqueous hydrogen peroxide solution was added and the mixture was stirred at 70 ° C. overnight. Saturated aqueous sodium hydrogen carbonate solution was added to the reaction mixture, followed by extraction with chloroform. The chloroform layer was dehydrated over anhydrous magnesium sulfate and the solvent was evaporated off. The residue was purified by silica gel column chromatography (chloroform-methanol=9:1). The crystal crop was recrystallized from ethanol to provide 0.48 g of the title compound (white needles). m.p. 224-226° C. (decomp.)
Examples of the compounds of the present invention may include compounds of the formula [1]. ... (E)-4-[2-{2-[N-acetyl-N-(4-methoxybenzenesulfonyl)amino]pheny 1}ethenyl]pyridine, (E)-4-[2-{2-[N-(4-methoxybenzenesulfonyl)amino]phenyl}ethenyl ]pyridine 1-oxide, (E)-4-[2-{2-[N-(4-methoxybenzenesulfonyl)amino]phenyl}ethenyl ]pyridine, (E)-4-[2-{2-[N-(2-hydroxyethyl)-N-(4-methoxybenzenesulfonyl)a mino]phenyl)ethenyl]pyridine 1-oxide, ...
The remedy for chronic rheumatoid arthritis according to claim 1, wherein the compound represented by the formula [I] is a compound selected from the group consisting of (E)-4-[2-{2-[N-acetyl-N-(4-methoxybenzenesulfonyl)amino]pheny 1}ethenyl]pyridine 1-oxide, (E)-4-[2-{2-[N-acetyl-N-(4-methoxybenzenesulfonyl)amino]pheny 1}ethenyl]pyridine, (E)-4-[2-{2-[N-(4-methoxybenzenesulfonyl)amino]phenyl}ethenyl ]pyridine 1-oxide, (E)-4-[2-{2-[N-(4-methoxybenzenesulfonyl)amino]phenyl}ethenyl ]pyridine, (E)-4-[2-{2-[N-(2-hydroxyethyl)-N-(4-methoxybenzenesulfonyl)a mino]phenyl}ethenyl]pyridine 1-oxide, ...
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