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[ CAS No. 2905-21-7 ] {[proInfo.proName]}

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Chemical Structure| 2905-21-7
Chemical Structure| 2905-21-7
Structure of 2905-21-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 2905-21-7 ]

CAS No. :2905-21-7 MDL No. :MFCD00042285
Formula : C6H4ClFO2S Boiling Point : No data available
Linear Structure Formula :- InChI Key :ZSZKAQCISWFDCQ-UHFFFAOYSA-N
M.W : 194.61 Pubchem ID :137761
Synonyms :

Calculated chemistry of [ 2905-21-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.48
TPSA : 42.52 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.65
Log Po/w (XLOGP3) : 2.04
Log Po/w (WLOGP) : 3.25
Log Po/w (MLOGP) : 1.95
Log Po/w (SILICOS-IT) : 1.77
Consensus Log Po/w : 2.13

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.67
Solubility : 0.417 mg/ml ; 0.00214 mol/l
Class : Soluble
Log S (Ali) : -2.56
Solubility : 0.535 mg/ml ; 0.00275 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.22
Solubility : 0.117 mg/ml ; 0.000601 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.81

Safety of [ 2905-21-7 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:3265
Hazard Statements:H314 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 2905-21-7 ]

* 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 [ 2905-21-7 ]

[ 2905-21-7 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 2905-21-7 ]
  • [ 33084-49-0 ]
  • 2-fluoro-N-(4-bromo-3-methyl-5-isoxazolyl)benzenesulfonamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
44% EXAMPLE 20 2-Fluoro-N-(4-bromo-3-methyl-5-isoxazolyl)benzenesulfonamide 2-Fluoro-N-(4-bromo- 3-methyl- 5-isoxazolyl)benzenesulfonamide was prepared from <strong>[33084-49-0]5-amino-4-bromo-3-methylisoxazole</strong> and 2-fluorobenzenesulfonyl chloride according to the procedures described in Example 1b. The crude product was purified by recrystallization from ethyl acetate/hexanes to give a white solid, m.p. 87-89 C., yield 44%.
44% EXAMPLE 60 2-Fluoro-N-(4-bromo-3-methyl-5-isoxazolyl)benzenesulfonamide 2-Fluoro-N-(4-bromo-3-methyl-5-isoxazolyl)benzenesulfonamide was prepared from <strong>[33084-49-0]5-amino-4-bromo-3-methylisoxazole</strong> and 2-fluorobenzenesulfonyl chloride according to the procedures described in Example 40b. The crude product was purified by recrystallization from ethyl acetate/hexanes to give a white solid, m.p. 87-89 C., yield 44%.
  • 2
  • [ 881674-56-2 ]
  • [ 2905-21-7 ]
  • [ 881677-09-4 ]
YieldReaction ConditionsOperation in experiment
78% Reference Example 244 5-(2-Fluorophenyl)-1-[(2-fluorophenyl)sulfonyl]-1H-pyrrole-3-carbaldehyde To a solution (25 mL) of <strong>[881674-56-2]5-(2-fluorophenyl)-1H-pyrrole-3-carbaldehyde</strong> (250 mg) in tetrahydrofuran was added sodium hydride (60% in oil, 106 mg) at room temperature and the mixture was stirred for 30 min. 15-Crown-5 (583 mg) was added dropwise and the mixture was stirred for 30 min, (2-fluorobenzene)sulfonyl chloride (386 mg) was added, and the mixture was further stirred for 1 hr. Saturated brine was added to the reaction mixture, and the mixture was extracted with ethyl acetate. The extract was washed with saturated brine, dried over anhydrous magnesium sulfate, and concentrated under reduced pressure. The residue was purified by silica gel column chromatography (eluent: hexane-ethyl acetate=4:1?3:2) to give the title compound as colorless crystals (yield 360 mg, 78%). 1H-NMR (CDCl3)delta: 6.67 (1H, d, J=1.8 Hz), 6.86-6.92 (1H, m), 7.03-7.23 (5H, m), 7.33-7.41 (1H, m), 7.59-7.66 (1H, m), 8.21-8.22 (1H, m), 9.91 (1H, s).
In tetrahydrofuran; Reference Example 244 5-(2-Fluorophenyl)-1-[(2-fluorophenyl)sulfonyl]-1H-pyrrole-3-carbaldehyde To a solution (25 mL) of <strong>[881674-56-2]5-(2-fluorophenyl)-1H-pyrrole-3-carbaldehyde</strong> (250 mg) in tetrahydrofuran was added sodium hydride (60% in oil, 106 mg) at room temperature and the mixture was stirred for 30 min. 15-Crown-5 (583 mg) was added dropwise and the mixture was stirred for 30 min, (2-fluorobenzene)sulfonyl chloride (386 mg) was added, and the mixture was further stirred for 1 hr. Saturated brine was added to the reaction mixture, and the mixture was extracted with ethyl acetate. The extract was washed with saturated brine, dried over anhydrous magnesium sulfate, and concentrated under reduced pressure. The residue was purified by silica gel column chromatography (eluent: hexane-ethyl acetate=4:1?3:2) to give the title compound as colorless crystals (yield 360 mg, 78%). 1H-NMR (CDCl3)delta: 6.67 (1H, d, J=1.8 Hz), 6.86-6.92 (1H, m), 7.03-7.23 (5H, m), 7.33-7.41 (1H, m), 7.59-7.66 (1H, m), 8.21-8.22 (1H, m), 9.91 (1H, s).
  • 3
  • [ 2905-21-7 ]
  • [ 56621-89-7 ]
  • C11H10FN3O3S [ No CAS ]
YieldReaction ConditionsOperation in experiment
In 1,4-dioxane; at 100℃; 2-[(2-Chloro-6-fluorobenzyl)amino]-N-(2-methoxypyrimidin-5- yl)benzenesulfonamide (lntB2) The title compound (106 mg, impure, used without further purification) was prepared in two steps from 2-fluorobenzenesulfonyl chloride (0.46 mL, 3.5 mmol) and 5-amino- 2-methoxypyrimidine (482 mg, 3.85 mmol) in 1 ,4-dioxane at 100C; followed by 2- chloro-6-fluorobenzyl amine (0.36 mL, 2.8 mmol) in MeCN (1.5 mL) at 180C in a Biotage Initiator microwave reactor using the methods of (IntBI). LCMS (Method A): m/z 421.2, 423.2 (M-H)- (ES-), at 0.13 and 1.13 min, 95% TLC: Rf = 0.64 (iso-hexane:EtOAc)
  • 4
  • [ 2905-21-7 ]
  • [ 38226-86-7 ]
  • 5-hydroxy-2-(4-methoxyphenyl)-8,8-dimethyl-4-oxo-9,10-dihydro-4H,8H-pyrano[2,3-f]chromen-3-yl 2-fluorobenzenesulfonate [ No CAS ]
YieldReaction ConditionsOperation in experiment
80.5% With triethylamine; In dichloromethane; at 25℃; for 4h; General procedure: To a mechanically stirred suspension of suspension of 1 (0.21 g, 0.53 mmol) in 30 ml CH2Cl2 were added triethylamine (0.5 ml) and aromatic sulfonyl chloride (0.53 mmol) at 25 C for 4 h. The reaction process was detected by TLC method. Then, antagonized by dilute sodium hydroxide, extracted, and washed with ether and water, evaporated under vacuum. Finally, the mixture was recrys-tallizated from ethyl acetate , providing a total product yield of 65.4%-88.6 %.
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