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[ CAS No. 66176-39-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 66176-39-4
Chemical Structure| 66176-39-4
Structure of 66176-39-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 66176-39-4 ]

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Product Citations

Product Details of [ 66176-39-4 ]

CAS No. :66176-39-4 MDL No. :MFCD00156129
Formula : C7H6BrClO2S Boiling Point : No data available
Linear Structure Formula :- InChI Key :QXTQWYZHHMQSQH-UHFFFAOYSA-N
M.W : 269.54 Pubchem ID :2734409
Synonyms :

Calculated chemistry of [ 66176-39-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 52.36
TPSA : 42.52 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.01
Log Po/w (XLOGP3) : 2.5
Log Po/w (WLOGP) : 3.44
Log Po/w (MLOGP) : 2.32
Log Po/w (SILICOS-IT) : 2.32
Consensus Log Po/w : 2.52

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.32
Solubility : 0.128 mg/ml ; 0.000474 mol/l
Class : Soluble
Log S (Ali) : -3.04
Solubility : 0.247 mg/ml ; 0.000915 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.2
Solubility : 0.0172 mg/ml ; 0.0000637 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.87

Safety of [ 66176-39-4 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:3261
Hazard Statements:H314 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 66176-39-4 ]

* 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 [ 66176-39-4 ]

[ 66176-39-4 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 66176-39-4 ]
  • [ 40724-47-8 ]
YieldReaction ConditionsOperation in experiment
96.8% With ammonia; In dichloromethane; at 0℃; for 0.166667h; 4.1 Acylsulfonamide (SZ2TA1)[ 0382 ] Ammonia gas was passed through a solution of compound 1 (1 g, 3.7 mmol) in DCM (100 mL) at 0 C for 10 minutes. Brine (20 mL) was added. The separated organic phase was dried over anhydrous sodium sulfate and concentrated. The product 17 (900 mg, 96.8%) was isolated by flash chromatography (hexanes: EtOAc = 2: 1). 1H-NMR (250 MHz, Acetone- 6) delta: 7.91 (d, J= 10.0 Hz, 2H), 7.67 (d, J= 10.0 Hz, 2H), 6.63 (bs, 2H), 4.74 (s, 2H) ppm.
96% With ammonia; In dichloromethane; at 0℃; 1.9 Sulfonyl azide (SZ 10) [ 0304 ] The solution of commercially available compound 6 (1 g, 3.74 mmol) in DCM was bubbled by ammonia gas at 0 C for 10 min. After mixed with DCM (20 mL) and water (20 mL), the system was extracted by DCM (20 mL x 3). The combined organic phase was dried by anhydrous sodium sulfate and concentrated. Product 7 (900 mg, 96 %) was obtained by flash chromatography (hexane: EtOAc = 3: 1; Rf = 0.5 in hexane: EtOAc = 1 : 1). 1H-NMR (400 MHz, DMSO- 6) delta: 7.81 (d, J= 8.4 Hz, 2H), 7.63 (d, J= 8.4 Hz, 2H), 7.39 (s, 2H), 4.76 (s, 2H) ppm. 13C-NMR (100 MHz, DMSC ?) delta: 143.8, 141.9, 129.8, 126.0, 32.9 ppm.
With ammonia; 4-Azidomethyl-benzenesulfonamide (INT-2); To a stirred solution of 4-bromomethyl-benzenesulfonamide (4.500 g,17.9917 mmol) (prepared from 4-bromomethyl-benzenesulfonyl chloride upon treatment with ammonia (as described by Yee YK et al. in Journal of Medicinal Chemistry 1990 33 (9) 2437-2451 ) in lambda/,lambda/-dimethylformamide (30 ml), sodium azide is added (1 1 .696 g, 179.917 mmol) and the reaction mixture is heated at 900C for 14 hours under a nitrogen atmosphere. The suspension is filtered, to remove the excess of sodium azide, and the solid residue is washed with ethyl acetate (4 x 50 ml). The mother liquids are concentrated, to afford a crude yellow liquid (3.820 g, 100% mass balance), that is used as such for the next step. IR: 2098.8 cm"1.
To a solution of 4-bromomethylbenzenesulfonyl chloride (500 mg, 1.85 mmol) in tetrahydrofuran (10 mL) was added dropwise saturated aqueous ammonia (300 muL) at 0C and the mixture was stirred overnight. Thereto was added 1N hydrochloric acid to quench the reaction, and the reactant was extracted with ethyl acetate. The ethyl acetate layer was washed with 1N hydrochloric acid again, followed by washing with saturated aqueous sodium chloride solution, and then dried over anhydrous magnesium sulfate. After filtering, the solvent was evaporated under reduced pressure, and the resulting residue was repulped with ethyl acetate/hexane to give the title compound 187 mg as white solids. 1H-NMR (DMSO-d6) delta; 4.75 (2H, s), 7.40 (2H, s), 7.63 (2H, d, J=8.5Hz), 7.78 (2H, d, J=8.5Hz).
With ammonium hydroxide; In 1,4-dioxane; at 20℃; for 0.0833333h; 4-(bromomethyl)benzenesulfonyl chloride (2.5 g, 9.3 mmol) was dissolved in dioxane (20 mL).To this solution was added concentrated NH4OH (5 mL). The solution was stirred at room temperature for 5 mm. After the initial exotherm, the solution was poured into the water and extracted with EtOAc several times. The combined organic extracts were dried over MgSO4, filtered and concentrated under reduced pressure. The resulting sulfonamide was used without further purification. Product does not ionize on LCMS but has a UV (254 nm) signal at 2.0 mm(Method A).

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