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Chemistry
Organic Building Blocks
Aryls
4-Cyano-3-(trifluoromethyl)benzene-1-sulfonyl chloride
Chemistry
Organic Building Blocks
Aryls
Chlorides Fluorinated Building Blocks Nitriles Trifluoromethyls Sulfonyl Chlorides Benzene Compounds

[ CAS No. 942199-59-9 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 942199-59-9
Chemical Structure| 942199-59-9
Structure of 942199-59-9 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 942199-59-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 942199-59-9 ]

SDS Specification
Alternatived Products of [ 942199-59-9 ]

Product Details of [ 942199-59-9 ]

CAS No. :942199-59-9 MDL No. :MFCD16041567
Formula : C8H3ClF3NO2S Boiling Point : -
Linear Structure Formula :- InChI Key :YKHLEJBYHQQAMZ-UHFFFAOYSA-N
M.W : 269.63 Pubchem ID :54592428
Synonyms :

Calculated chemistry of [ 942199-59-9 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.24
TPSA : 66.31 Ų

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) : -6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.54
Log Po/w (XLOGP3) : 2.55
Log Po/w (WLOGP) : 4.74
Log Po/w (MLOGP) : 1.92
Log Po/w (SILICOS-IT) : 2.41
Consensus Log Po/w : 2.63

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.26
Solubility : 0.147 mg/ml ; 0.000545 mol/l
Class : Soluble
Log S (Ali) : -3.59
Solubility : 0.0693 mg/ml ; 0.000257 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.91
Solubility : 0.033 mg/ml ; 0.000122 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.21

Safety of [ 942199-59-9 ]

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:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 942199-59-9 ]

* 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 [ 942199-59-9 ]

[ 942199-59-9 ] Synthesis Path-Downstream   1~3

  • 2
  • [ 942199-59-9 ]
  • [ 155551-42-1 ]
  • (S)-N-(1-(3-(4-cyano-3-(trifluoromethyl)phenylsulfonamido)phenyl)-2-(pyrrolidin-1-yl)ethyl)-2-(3,4-dichlorophenyl)-N-methylacetamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
41% With pyridine; In dichloromethane; at 0 - 20℃; for 17.0h; Step 3: (S)-N-(l-(3-(4-cyano-3-(trifluoromethyl)phenylsulfonamido)phenyl)- 2-(pyrrolidin-l -yl)ethyl)-2-(3,4-dichlorophenyl)-N-methylacetamide, hydrochloride salt. [0075] N-[(15 -l-(3-Aminophenyl)-2-(pyrrolidin-l-yl)ethyl]-2-(3,4-dichlorophenyl)- N-methylacetamide (2) (0.12 g, 0.30 mmol) was dissolved in dichloromethane (6 mL) and anhydrous pyridine (0.18 mL, 2.27 mmol). To the cooled (0 C) yellow solution there was added dropwise 4-cyano-3-(trifluoromethyl)benzene-l-sulfonyl chloride (0.21 g, 0.75 mmol) in dichloromethane (1 mL). The yellow reaction mixture was stirred at 0 C, and the color turned orange. The reaction mixture was allowed to equilibrate to room temperature. After approximately 17 hours at room temperature, the reaction mixture was diluted with dichloromethane (25 mL) and followed by the addition of water (30 mL). The aqueous portion was extracted with dichloromethane (2 x 15 mL). In five separate washing steps, the combined organic portions were washed in the following sequence: a IN hydrochloric acid wash, a water wash, a saturated sodium bicarbonate wash, a second water wash and a brine wash (35 mL each). The organic portion was dried over anhydrous sodium sulfate, filtered, concentrated and purified by chromatography to give 0.08 g (41%) (S)-N-(l-(3-(4-cyano-3- (trifluoromethyl)phenylsulfonamido)phenyl)-2-(pyrrolidin-l-yl)ethyl)-2-(3,4- dichlorophenyl)-N-methylacetamide as a yellow oil. XH NMR (500 MHz, CDC13): delta 6.89 - 8.09 (m, 10H), 5.89 (m, 1H), 3.59 - 3.75 (m, 2H), 3.12 (m, 1H), 2.68 (m, 4H), 2.50 (m, 2H), 1.14 (m, 3H); MS (EI) for C29H27CI2F3N4O3S: 639(MH+). [0076] The compound was converted into the hydrochloride salt by dissolving the oil in acetonitrile and adding IN hydrochloric acid. The solution was lyopholized to give the hydrochloride salt as an off-white powder.
Reference： [1]Patent: WO2016/106133,2016,A1 .Location in patent: Paragraph 0074-0075
  • 3
  • [ 654-70-6 ]
  • [ 942199-59-9 ]
YieldReaction ConditionsOperation in experiment
85% With hydrogenchloride; copper(l) iodide; thionyl chloride; sodium nitrite; In water; acetone; at 0 - 20℃; for 1h; Anhydrous cuprous chloride (0.3 g, 0.003 mol, 0.011 eq.) Was added to 500 ml of water, and 80 ml of dichlorosulfoxide was added dropwise under an ice-water bath, and rt overnight to obtain solution a;4-amino-2- (trifluoromethyl) benzonitrile (50.0 g, 0.269 mol, 1.0 eq.)Add 260ml of concentrated hydrochloric acid and 50ml of acetone in an ice water bath.Add sodium nitrite (20.4g, 0.296mol,1.1eq.) Dissolved in 20ml of water, stirred at 0 C for 30min,Get reaction solution a;Then add the reaction solution a dropwise to the solution a, and react at room temperature for 30 minutes.TLC monitors for complete response.
Reference： [1]Patent: CN110407721,2019,A .Location in patent: Paragraph 0028-0037

Tags: 942199-59-9 synthesis path| 942199-59-9 SDS| 942199-59-9 COA| 942199-59-9 purity| 942199-59-9 application| 942199-59-9 NMR| 942199-59-9 COA| 942199-59-9 structure

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