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[ CAS No. 351003-49-1 ] {[proInfo.proName]}

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Chemical Structure| 351003-49-1
Chemical Structure| 351003-49-1
Structure of 351003-49-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 351003-49-1 ]

CAS No. :351003-49-1 MDL No. :MFCD03094221
Formula : C6H3Cl2FO2S Boiling Point : -
Linear Structure Formula :- InChI Key :OZKAHSNNKADHTK-UHFFFAOYSA-N
M.W : 229.06 Pubchem ID :2778273
Synonyms :

Calculated chemistry of [ 351003-49-1 ]      Expand+

Physicochemical Properties

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 : 0.0
Molar Refractivity : 44.49
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) : -5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.85
Log Po/w (XLOGP3) : 2.67
Log Po/w (WLOGP) : 3.91
Log Po/w (MLOGP) : 2.54
Log Po/w (SILICOS-IT) : 2.44
Consensus Log Po/w : 2.68

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.25
Solubility : 0.13 mg/ml ; 0.000567 mol/l
Class : Soluble
Log S (Ali) : -3.21
Solubility : 0.14 mg/ml ; 0.00061 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.84
Solubility : 0.033 mg/ml ; 0.000144 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.97

Safety of [ 351003-49-1 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P280-P303+P361+P353-P301+P330+P331-P304+P340+P310-P305+P351+P338+P310 UN#:3261
Hazard Statements:H314 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 351003-49-1 ]

* 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 [ 351003-49-1 ]

[ 351003-49-1 ] Synthesis Path-Downstream   1~20

  • 1
  • [ 351003-49-1 ]
  • 2-amino-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid methyl ester hydrochloride [ No CAS ]
  • [ 904679-64-7 ]
  • 2
  • [ 351003-49-1 ]
  • C18H30N4O [ No CAS ]
  • C24H32ClFN4O3S [ No CAS ]
  • 3
  • [ 351003-49-1 ]
  • [ 910606-15-4 ]
  • C25H32ClFN4O3S [ No CAS ]
  • 4
  • [ 351003-49-1 ]
  • [ 910605-32-2 ]
  • 5-chloro-N-cis-{4-[4-(2-cyclopropoxy-phenyl)-piperidin-1-yl]-cyclohexyl}-2-fluoro-benzenesulfonamide [ No CAS ]
  • 5-chloro-N-trans-{4-[4-(2-cyclopropoxy-phenyl)-piperidin-1-yl]-cyclohexyl}-2-fluoro-benzenesulfonamide [ No CAS ]
  • 5
  • [ 351003-49-1 ]
  • [ 946605-81-8 ]
  • 5-chloro-2-fluoro-N-cis-(4-{4-[2-(2,2,2-trifluoro-ethoxy)-phenyl]-piperidin-1-yl}-cyclohexyl)-benzenesulfonamide [ No CAS ]
  • 5-chloro-2-fluoro-N-trans-(4-{4-[2-(2,2,2-trifluoro-ethoxy)-phenyl]-piperidin-1-yl}-cyclohexyl)-benzenesulfonamide [ No CAS ]
  • 6
  • [ 351003-49-1 ]
  • 2-[5-chloro-2-(3-diethylamino-propylamino)-benzenesulfonylamino]-5,6,7,8-tetrahydro-naphthalene-1-carboxylic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
The following sulfonyl chlorides may be substituted for benzenesulfonyl chloride of Step One: ... 2-Cyanobenzenesulfonyl chloride 3-(Chlorosulfonyl)benzoic acid 5-Chloro-2-fluorobenzenesulfonyl chloride 4-Chloro-2,5-dimethylbenzenesulfonyl chloride ...
  • 8
  • [ 351003-49-1 ]
  • [ 147081-49-0 ]
  • C15H20ClFN2O4S [ No CAS ]
YieldReaction ConditionsOperation in experiment
With triethylamine; In dichloromethane; at 20℃;Cooling; Example 10 5-Chloro-N-[(3R)-1-cyano-3-pyrrolidinyl]-2-fluorobenzenesulfonamide To a chilled solution of <strong>[351003-49-1]5-chloro-2-fluorobenzenesulfonyl chloride</strong> (0.125 g, 0.546 mmol) and triethylamine (0.3 ml, 2.15 mmol) in DCM (2 mL) was added 1,1-dimethylethyl (3R)-3-amino-1-pyrrolidinecarboxylate (0.080 ml, 0.471 mmol). The reaction mixture was stirred at room temperature overnight. Water (1.5 ml) was added to the reaction mixture with stirring. The mixture was diluted with DCM (2 ml) and water (1.5 ml) and put through a phase separator to dry. Then 4N HCl in 1,4-dioxane (2.0 ml) was added. After 1.5 hours, the reaction was blown down to dryness. The dry material was then diluted with DCM (8 ml), and mixed with DIEA (0.45 mL, 2.58 mmol) and BrCN (0.40 mL, 1.2 mmol). The resultant mixture was stirred at room temperature overnight. The solvent was evaporated under vacuum and the solid purified by preparatory HPLC (without TFA) to afford the title compound (0.0671 g). LC-MS: m/z, 304 (M+H), rt 1.6 min.
  • 9
  • [ 351003-49-1 ]
  • [ 2930-05-4 ]
  • [ 100-46-9 ]
  • [ 1215721-18-8 ]
  • 10
  • [ 351003-49-1 ]
  • [ 100-46-9 ]
  • [ 137688-20-1 ]
  • [ 1215721-26-8 ]
  • 11
  • [ 351003-49-1 ]
  • [ 75-64-9 ]
  • [ 1203655-72-4 ]
YieldReaction ConditionsOperation in experiment
95% In tetrahydrofuran; at 0 - 20℃; A solution of <strong>[351003-49-1]5-chloro-2-fluorobenzene-1-sulfonyl chloride</strong> (2.0 g) in tetrahydrofuran (30 ml) was added to a solution of tert-butylamine (9.15 m.) in tetrahydrofuran (70 ml) at 0 0C. The reaction mixture was allowed to warm to room temperature and stirred for 2 h. The precipitate was removed by filtration and the filtrate was concentrated in vacuo to give N-tert-butyl-5-chloro-2-fluoro- benzenesulfonamide (2.2 g, 95% yield) as a white solid.
  • 12
  • [ 351003-49-1 ]
  • [ 6850-57-3 ]
  • [ 1216845-05-4 ]
  • 13
  • [ 351003-49-1 ]
  • [ 107-11-9 ]
  • [ 1216845-03-2 ]
  • 14
  • [ 351003-49-1 ]
  • [ 100-82-3 ]
  • [ 1225040-05-0 ]
  • 15
  • [ 351003-49-1 ]
  • [ 2393-23-9 ]
  • [ 1225040-04-9 ]
  • 16
  • [ 351003-49-1 ]
  • C16H19N3O2S [ No CAS ]
  • [ 1400283-54-6 ]
  • 17
  • [ 351003-49-1 ]
  • [ 76-05-1 ]
  • [ 1426214-70-1 ]
  • [ 1279829-87-6 ]
YieldReaction ConditionsOperation in experiment
General procedure: 2,3-Dichloro-N-[4-(6-chloro-5-cyano-pyrazin-2yl)-phenyl]-benzenesulfonamide (1.0 g) was suspended in a mixture of 5 ml iPrOH and 5 ml 35% hydrazine in water at RT and heated to 120C by microwave irradiation for 20 min under stirring in a sealed vessel. The reaction mixture was left to cool to RT. The precipitate was filtered off and washed with water to give the title compound as a yellow solid after drying under vacuum. The title compound was prepared in 22% yield according to the procedure described in example 1, employing 2,5-dichloro-benzenesulfonyl chloride instead of 2,3-dichloro-benzenesulfonyl chloride as starting material. The following modification was made. The crude reaction mixture was evaporated to dryness, redissolved in DMF and purified by preparative HPLC (C18 reversed phase column, elution with a water/MeCN gradient with 0.1 % TFA). The fractions containing the product were lyophilized to yield the title compound in the form of its salt with trifluoroacetic acid. The title compound was prepared by adapting the procedures described in example 1, employing 5-chloro-2-fluoro-benzenesulfonyl chloride instead of 2,3-dichloro-benzenesulfonyl chloride as starting material. The following modification was made. The crude reaction mixture was evaporated to dryness, redissolved in DMF and purified by preparative HPLC (C18 reversed phase column, elution with a water/MeCN gradient with 0.1 % TFA). The fractions containing the product were lyophilized to yield the title compound in the form of its salt with trifluoroacetic acid. 1H-NMR (DMSO-d6): delta (ppm) = 7.27 (d, J = 8.8 Hz, 2H), 7.55 (t, J = 8.7 Hz, 1H), 7.81 (m, 1H), 7.88 (m, 1H), 8.10 (d, J = 8.8 Hz, 2H), 8.91 (s, 1H), 11.10 (s, 1H). MS (ES+): m/e = 419.0 (M+H), chloro pattern.
  • 20
  • [ 351003-49-1 ]
  • [ 1426214-70-1 ]
  • N-[4-(3-amino-1H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-5-chloro-2-fluorobenzenesulfonamide trifluoroacetate salt [ No CAS ]
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