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[ CAS No. 245342-14-7 ] {[proInfo.proName]}

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Chemical Structure| 245342-14-7
Chemical Structure| 245342-14-7
Structure of 245342-14-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 245342-14-7 ]

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 :

Calculated chemistry of [ 245342-14-7 ]

Physicochemical Properties

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

Pharmacokinetics

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

Lipophilicity

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

Druglikeness

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

Water Solubility

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

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.94

Safety of [ 245342-14-7 ]

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:

Application In Synthesis of [ 245342-14-7 ]

* 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.

  • Upstream synthesis route of [ 245342-14-7 ]
  • Downstream synthetic route of [ 245342-14-7 ]

[ 245342-14-7 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 127-77-5 ]
  • [ 103-72-0 ]
  • [ 245342-14-7 ]
YieldReaction ConditionsOperation 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).
Reference: [1] Patent: EP2219635, 2017, B1, . Location in patent: Paragraph 0154; 0157
  • 2
  • [ 121-60-8 ]
  • [ 245342-14-7 ]
Reference: [1] Patent: EP2219635, 2017, B1,
  • 3
  • [ 62-53-3 ]
  • [ 245342-14-7 ]
Reference: [1] Patent: EP2219635, 2017, B1,
  • 4
  • [ 2080-33-3 ]
  • [ 245342-14-7 ]
Reference: [1] Patent: EP2219635, 2017, B1,
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