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[ CAS No. 14293-44-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 14293-44-8
Chemical Structure| 14293-44-8
Structure of 14293-44-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 14293-44-8 ]

CAS No. :14293-44-8 MDL No. :MFCD00865927
Formula : C15H15ClN2O4S Boiling Point : -
Linear Structure Formula :- InChI Key :MTZBBNMLMNBNJL-UHFFFAOYSA-N
M.W : 354.81 Pubchem ID :26618
Synonyms :
Chemical Name :4-Chloro-N-(2,6-dimethylphenyl)-2-hydroxy-5-sulfamoylbenzamide

Calculated chemistry of [ 14293-44-8 ]

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.13
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 3.0
Molar Refractivity : 88.62
TPSA : 117.87 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.6
Log Po/w (XLOGP3) : 2.19
Log Po/w (WLOGP) : 3.45
Log Po/w (MLOGP) : 1.87
Log Po/w (SILICOS-IT) : 1.88
Consensus Log Po/w : 2.2

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.54
Solubility : 0.102 mg/ml ; 0.000287 mol/l
Class : Soluble
Log S (Ali) : -4.3
Solubility : 0.0178 mg/ml ; 0.0000502 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.25
Solubility : 0.00198 mg/ml ; 0.00000557 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.37

Safety of [ 14293-44-8 ]

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

Application In Synthesis of [ 14293-44-8 ]

* 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 [ 14293-44-8 ]

[ 14293-44-8 ] Synthesis Path-Downstream   1~7

  • 2
  • titanium(III) chloride [ No CAS ]
  • [ 14293-44-8 ]
  • [ 7732-18-5 ]
  • [Ti(4-chloro-N-(2,6-dimethylphenyl)-2-hydroxy-5-sulfamoylbenzamide)2(H2O)2]Cl [ No CAS ]
YieldReaction ConditionsOperation in experiment
95% With sodium hydroxide; In acetone; at 20.0℃; for 72.0h; General procedure: The complexes [Ti(XPD)2(H2O)2]Cl (1), [Ni(XPD)2(H2O)2] (2),[ZrO(XPD)2H2O]·H2O (2), [Pd(XPD)2(H2O)2]·H2O(4), [Ce(XPD)2SO4] (5), and [UO2(XPD)2]·3H2O (6) were synthesized as follows: 0.5 mmol of the corresponding metal salt, TiCl3, NiSO4·6H2O, ZrOCl2·8H2O, PdCl2, Ce(SO4)2, or UO2(NO3)2·6H2O, was dissolved in 20 mL of bidistilled water and added to 1mmol (0.35 g) of XPD and 1 mmol (0.40 g) of NaOHin 25 mL of acetone. The mixture was stirred at room temperature for 3 days, and then left for slow evaporation. The formed precipitates were filtered off, washed several times with bidistilled water, and dried over CaCl2 in a desiccator under vacuum.
  • 3
  • nickel(II) sulfate hexahydrate [ No CAS ]
  • [ 14293-44-8 ]
  • [Ni(4-chloro-N-(2,6-dimethylphenyl)-2-hydroxy-5-sulfamoylbenzamide)2(H2O)2] [ No CAS ]
YieldReaction ConditionsOperation in experiment
76% With sodium hydroxide; In water; acetone; at 20.0℃; for 72.0h; General procedure: The complexes [Ti(XPD)2(H2O)2]Cl (1), [Ni(XPD)2(H2O)2] (2),[ZrO(XPD)2H2O]·H2O (2), [Pd(XPD)2(H2O)2]·H2O(4), [Ce(XPD)2SO4] (5), and [UO2(XPD)2]·3H2O (6) were synthesized as follows: 0.5 mmol of the corresponding metal salt, TiCl3, NiSO4·6H2O, ZrOCl2·8H2O, PdCl2, Ce(SO4)2, or UO2(NO3)2·6H2O, was dissolved in 20 mL of bidistilled water and added to 1mmol (0.35 g) of XPD and 1 mmol (0.40 g) of NaOHin 25 mL of acetone. The mixture was stirred at room temperature for 3 days, and then left for slow evaporation. The formed precipitates were filtered off, washed several times with bidistilled water, and dried over CaCl2 in a desiccator under vacuum.
  • 4
  • zirconium oxide chloride octahydrate [ No CAS ]
  • [ 14293-44-8 ]
  • [ZrO(4-chloro-N-(2,6-dimethylphenyl)-2-hydroxy-5-sulfamoylbenzamide)2H2O]*H2O [ No CAS ]
YieldReaction ConditionsOperation in experiment
80% With sodium hydroxide; In water; acetone; at 20.0℃; for 72.0h; General procedure: The complexes [Ti(XPD)2(H2O)2]Cl (1), [Ni(XPD)2(H2O)2] (2),[ZrO(XPD)2H2O]·H2O (2), [Pd(XPD)2(H2O)2]·H2O(4), [Ce(XPD)2SO4] (5), and [UO2(XPD)2]·3H2O (6) were synthesized as follows: 0.5 mmol of the corresponding metal salt, TiCl3, NiSO4·6H2O, ZrOCl2·8H2O, PdCl2, Ce(SO4)2, or UO2(NO3)2·6H2O, was dissolved in 20 mL of bidistilled water and added to 1mmol (0.35 g) of XPD and 1 mmol (0.40 g) of NaOHin 25 mL of acetone. The mixture was stirred at room temperature for 3 days, and then left for slow evaporation. The formed precipitates were filtered off, washed several times with bidistilled water, and dried over CaCl2 in a desiccator under vacuum.
  • 5
  • [ 14293-44-8 ]
  • [ 7732-18-5 ]
  • palladium dichloride [ No CAS ]
  • [Pd(4-chloro-N-(2,6-dimethylphenyl)-2-hydroxy-5-sulfamoylbenzamide)2]*(H2O)2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
94% With sodium hydroxide; In acetone; at 20.0℃; for 72.0h; General procedure: The complexes [Ti(XPD)2(H2O)2]Cl (1), [Ni(XPD)2(H2O)2] (2),[ZrO(XPD)2H2O]·H2O (2), [Pd(XPD)2(H2O)2]·H2O(4), [Ce(XPD)2SO4] (5), and [UO2(XPD)2]·3H2O (6) were synthesized as follows: 0.5 mmol of the corresponding metal salt, TiCl3, NiSO4·6H2O, ZrOCl2·8H2O, PdCl2, Ce(SO4)2, or UO2(NO3)2·6H2O, was dissolved in 20 mL of bidistilled water and added to 1mmol (0.35 g) of XPD and 1 mmol (0.40 g) of NaOHin 25 mL of acetone. The mixture was stirred at room temperature for 3 days, and then left for slow evaporation. The formed precipitates were filtered off, washed several times with bidistilled water, and dried over CaCl2 in a desiccator under vacuum.
  • 6
  • cerium(IV) sulphate [ No CAS ]
  • [ 14293-44-8 ]
  • [Ce(4-chloro-N-(2,6-dimethylphenyl)-2-hydroxy-5-sulfamoylbenzamide)2SO4] [ No CAS ]
YieldReaction ConditionsOperation in experiment
79% With sodium hydroxide; In water; acetone; at 20.0℃; for 72.0h; General procedure: The complexes [Ti(XPD)2(H2O)2]Cl (1), [Ni(XPD)2(H2O)2] (2),[ZrO(XPD)2H2O]·H2O (2), [Pd(XPD)2(H2O)2]·H2O(4), [Ce(XPD)2SO4] (5), and [UO2(XPD)2]·3H2O (6) were synthesized as follows: 0.5 mmol of the corresponding metal salt, TiCl3, NiSO4·6H2O, ZrOCl2·8H2O, PdCl2, Ce(SO4)2, or UO2(NO3)2·6H2O, was dissolved in 20 mL of bidistilled water and added to 1mmol (0.35 g) of XPD and 1 mmol (0.40 g) of NaOHin 25 mL of acetone. The mixture was stirred at room temperature for 3 days, and then left for slow evaporation. The formed precipitates were filtered off, washed several times with bidistilled water, and dried over CaCl2 in a desiccator under vacuum.
  • 7
  • uranyl nirate hexahydrate [ No CAS ]
  • [ 14293-44-8 ]
  • [UO2(4-chloro-N-(2,6-dimethylphenyl)-2-hydroxy-5-sulfamoylbenzamide)2]*3H2O [ No CAS ]
YieldReaction ConditionsOperation in experiment
98% With sodium hydroxide; In water; acetone; at 20.0℃; for 72.0h; General procedure: The complexes [Ti(XPD)2(H2O)2]Cl (1), [Ni(XPD)2(H2O)2] (2),[ZrO(XPD)2H2O]·H2O (2), [Pd(XPD)2(H2O)2]·H2O(4), [Ce(XPD)2SO4] (5), and [UO2(XPD)2]·3H2O (6) were synthesized as follows: 0.5 mmol of the corresponding metal salt, TiCl3, NiSO4·6H2O, ZrOCl2·8H2O, PdCl2, Ce(SO4)2, or UO2(NO3)2·6H2O, was dissolved in 20 mL of bidistilled water and added to 1mmol (0.35 g) of XPD and 1 mmol (0.40 g) of NaOHin 25 mL of acetone. The mixture was stirred at room temperature for 3 days, and then left for slow evaporation. The formed precipitates were filtered off, washed several times with bidistilled water, and dried over CaCl2 in a desiccator under vacuum.
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