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CAS No. : | 245342-14-7 | MDL No. : | MFCD04086410 |
Formula : | C19H17N3O2S2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | HNDRSTUKPCLQLT-UHFFFAOYSA-N |
M.W : | 383.49 | Pubchem ID : | 3421033 |
Synonyms : |
|
Num. heavy atoms : | 26 |
Num. arom. heavy atoms : | 18 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 7 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 3.0 |
Molar Refractivity : | 109.48 |
TPSA : | 110.7 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -5.98 cm/s |
Log Po/w (iLOGP) : | 2.52 |
Log Po/w (XLOGP3) : | 3.74 |
Log Po/w (WLOGP) : | 4.8 |
Log Po/w (MLOGP) : | 2.91 |
Log Po/w (SILICOS-IT) : | 2.89 |
Consensus Log Po/w : | 3.37 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.62 |
Solubility : | 0.00911 mg/ml ; 0.0000238 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -5.76 |
Solubility : | 0.000671 mg/ml ; 0.00000175 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -7.6 |
Solubility : | 0.00000965 mg/ml ; 0.0000000252 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 2.94 |
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: |
* 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 |
---|---|---|
35% | With triethylamine In tetrahydrofuran for 48 h; Reflux | Triethylamine (0.07 mL, 0.5 mmol) and phenyl isothiocyanate (2.1 mL, 11 mmol) were added sequentially to a solution of 4 (2.48 g, 10 mmol) in dry THF (10 mL). After heating under reflux for 48 h, all volatiles were removed under vacuum, and the resulting crude material was purified by flash chromatography on silica gel (hexanes/acetone, 3:1) to afford N-phenyl-4-[[(phenylamino)thioxomethyl]amino]benzenesulfonamide (5, also called LED209) (1.34 g, 35percent) as a white solid, mp 160-162°C. 1H NMR (CD3COCD3, 300 MHz) δ 9.35 (br s, 1H), 9.30 (br s, 1H), 8.98 (br s, 1H), 7.80-7.72 (m, 4H), 7.51-7.47 (m, 2H), 7.38-7.33 (m, 2H), 7.28-7.16 (m, 5H), 7.08-7.04 (m, 1H); 13C NMR (CD3COCD3, 75 MHz) δ 180.2, 143.9, 138.9, 138.2, 135.2, 129.3 (2C), 129.1 (2C), 127.9 (2C), 125.8, 124.6 (3C), 122.8 (2C), 120.8 (2C). Compound 27 was prepared in a similar manner as compound 3 in 90percent yield; 1H NMR (CD3COCD3, 300 MHz) δ 9.63 (br s, 1H), 7.80-7.77 (m, 2H), 7.46-7.42 (m, 2H), 7.35-7.27 (m, 3H), 7.15-7.12 (m, 2H), 3.17 (s, 3H), 2.14 (s, 3H). Compound 8 was prepared in a similar manner as compound 4 in 65percent yield; 1H NMR (CD3COCD3, 300 MHz) δ7.32-7.13 (m, 7H), 6.68-6.65 (m, 2H), 5.53 (br s, 2H), 3.10 (s, 3H). |