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CAS No. : | 1310456-99-5 | MDL No. : | MFCD16877714 |
Formula : | C8H7NO2S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | WGEWFHNQCHZZMF-UHFFFAOYSA-N |
M.W : | 181.21 | Pubchem ID : | 46943413 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 45.37 |
TPSA : | 68.54 Ų |
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) : | -6.89 cm/s |
Log Po/w (iLOGP) : | 1.4 |
Log Po/w (XLOGP3) : | 0.73 |
Log Po/w (WLOGP) : | 1.48 |
Log Po/w (MLOGP) : | 0.88 |
Log Po/w (SILICOS-IT) : | 0.56 |
Consensus Log Po/w : | 1.01 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.73 |
Solubility : | 3.39 mg/ml ; 0.0187 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.75 |
Solubility : | 3.24 mg/ml ; 0.0179 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.04 |
Solubility : | 1.63 mg/ml ; 0.00902 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.12 |
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: |
* 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.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
5.84 g | With methanol; potassium carbonate; In tetrahydrofuran; at 20.0℃; for 12.0h;Cooling with ice; | 2) 3-Ethynylbenzenesulfonamide Under cooling in an ice bath, potassium carbonate (610 mg) was added to a tetrahydrofuran (30 mL) and methanol (70 mL) solution of 3-[(trimethylsilyl)ethynyl]benzenesulfonamide (11.1 g), and the obtained solution was then stirred at a room temperature for 12 hours. Thereafter, water was added to the reaction solution, and the solvent was then distilled away under a reduced pressure. Then, the residue was extracted with diethyl ether. The organic layer was washed with water and a saturated saline, and was then dried over anhydrous magnesium sulfate, followed by vacuum concentration. The residue was purified by column chromatography (silica gel 60N, hexane:ethyl acetate=2:1 to 1:1), so as to obtain the title compound (5.84 g) in the form of a light brown solid. 1H NMR (600 MHz, DMSO-d6) delta ppm 4.36 (s, 1H) 7.42 (s, 2H) 7.57 (t, J=7.80 Hz, 1H) 7.67 (dt, J=7.79, 1.38 Hz, 1H) 7.81 (dt, J=7.91, 1.55 Hz, 1H) 7.85 (t, J=1.60 Hz, 1H); MS (ESI neg.) m/z: 180 [M-H]- |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
28 mg | With triethylamine; In tetrahydrofuran; toluene; at 60.0℃; for 2.0h; | Example 204 3-[3-(5-[(5-Fluoropyridin-2-yl)oxy]methyl}-1-methyl-1H-pyrazol-4-yl)-1,2-oxazol-5-yl]benzenesulfonamide Triethylamine (59 muL) was added to a mixture of the 5-[(5-fluoropyridin-2-yl)oxy]methyl}-N-hydroxy-1-methyl-1H-pyrazol-4-carboximidoyl chloride (60 mg) obtained in Production Example 41, <strong>[1310456-99-5]3-ethynylbenzenesulfonamide</strong> (42 mg), toluene (1.0 mL) and tetrahydrofuran (1.0 mL), and the obtained solution was then stirred at 60 C. for 2 hours. Thereafter, water was added to the reaction solution, and the obtained mixture was then extracted with chloroform. The organic layer was concentrated under a reduced pressure. The residue was purified by column chromatography (silica gel cartridge, hexane:ethyl acetate=88:12 to 0:100). The obtained solid was recrystallized from ethyl acetate-diisopropyl ether, so as to obtain the title compound (28 mg) in the form of a colorless solid. 1H NMR (600 MHz, CHLOROFORM-d) delta ppm 4.02 (s, 3H) 4.71-5.07 (m, 2H) 5.68 (s, 2H) 6.70-6.79 (m, 1H) 6.85 (s, 1H) 7.30-7.47 (m, 1H) 7.58-7.71 (m, 1H) 7.81 (s, 1H) 7.95-8.08 (m, 3H) 8.32-8.37 (m, 1H); MS (ESI pos.) m/z: 430 [M+H]+ |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium carbonate; In tetrahydrofuran; methanol; at 20.0℃; for 2.0h; | General procedure: THF / methanol mixed solution (10 mL, 15.0 mL) of the compound of Reference Example 48 (584 mg) in was added potassium carbonate (843 mg), and stirred at room temperature for 2 hours. After completion of the reaction, and extracted with ethyl acetate by the addition of water. The organic layer was washed with saturated aqueous sodium chloride solution, dried over anhydrous sodium sulfate, vacuum filtered and concentrated, the resulting residue was purified by silica gel column chromatography (n- hexane / ethyl acetate) to give the title compound (324 mg) was obtained. |
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