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[ CAS No. 100342-30-1 ] {[proInfo.proName]}

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Chemical Structure| 100342-30-1
Chemical Structure| 100342-30-1
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Quality Control of [ 100342-30-1 ]

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Product Details of [ 100342-30-1 ]

CAS No. :100342-30-1 MDL No. :MFCD02047252
Formula : C8H13NO2S2 Boiling Point : -
Linear Structure Formula :- InChI Key :CLKMBGGZGFULOO-UHFFFAOYSA-N
M.W : 219.32 Pubchem ID :765814
Synonyms :

Calculated chemistry of [ 100342-30-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.5
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 54.67
TPSA : 82.79 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.69
Log Po/w (XLOGP3) : 1.09
Log Po/w (WLOGP) : 2.91
Log Po/w (MLOGP) : 0.62
Log Po/w (SILICOS-IT) : 1.7
Consensus Log Po/w : 1.6

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.97
Solubility : 2.33 mg/ml ; 0.0106 mol/l
Class : Very soluble
Log S (Ali) : -2.42
Solubility : 0.832 mg/ml ; 0.00379 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.86
Solubility : 0.302 mg/ml ; 0.00138 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.84

Safety of [ 100342-30-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 100342-30-1 ]

* 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 [ 100342-30-1 ]

[ 100342-30-1 ] Synthesis Path-Downstream   1~16

  • 1
  • [ 500-22-1 ]
  • [ 100342-30-1 ]
  • [ 134286-91-2 ]
  • [ 134286-92-3 ]
  • 2
  • [ 630-18-2 ]
  • [ 100342-30-1 ]
  • 5-(2,2-Dimethyl-propionyl)-thiophene-2-sulfonic acid tert-butylamide [ No CAS ]
  • 3
  • [ 132289-57-7 ]
  • [ 100342-30-1 ]
  • [ 132289-58-8 ]
  • [ 132305-13-6 ]
  • 4
  • [ 100342-30-1 ]
  • [ 104863-67-4 ]
  • 5-(2,2,2-Trifluoro-acetyl)-thiophene-2-sulfonic acid tert-butylamide [ No CAS ]
  • 5
  • [ 100342-30-1 ]
  • [ 134286-96-7 ]
  • [ 134286-94-5 ]
  • 6
  • [ 100342-30-1 ]
  • [ 134286-85-4 ]
  • [ 68848-05-5 ]
  • 7
  • [ 100342-30-1 ]
  • [ 814-49-3 ]
  • (5-tert-Butylsulfamoyl-thiophen-2-yl)-phosphonic acid diethyl ester [ No CAS ]
  • 8
  • [ 100342-30-1 ]
  • [ 874-90-8 ]
  • 5-(4-Methoxy-benzoyl)-thiophene-2-sulfonic acid tert-butylamide [ No CAS ]
  • 10
  • [ 100342-30-1 ]
  • [ 126-30-7 ]
  • 5-(5,5-dimethyl-[1,3,2]dioxaborinan-2-yl)-thiophene-2-sulfonic acid <i>tert</i>-butylamide [ No CAS ]
  • 11
  • [ 542-69-8 ]
  • [ 100342-30-1 ]
  • [ 146013-27-6 ]
YieldReaction ConditionsOperation in experiment
With n-butyllithium; In ethyl acetate; EXAMPLE 1 5-butyl-<strong>[100342-30-1]2-(N-t-butylaminosulfonyl)thiophene</strong> To a solution of <strong>[100342-30-1]2-(N-t-butylaminosulfonyl)thiophene</strong> (2.01 g, 9.18 mmol) in anhydrous THF (17 mL) cooled to -78 C. under N2 was added 2.5 M n-BuLi (10 mL, 2.7 equiv). After stirring at -78 C. for 30 min the bath temperature was raised to -40 C. and the mixture was stirred for an additional 2 hrs. To this mixure was added n-butyliodide (2.0 mL, 2 equiv) and the reaction was allowed to warm to room temperature. After stirring overnight the darkened reaction mixture was quenched with NH4 Cl soln and extracted with EtOAc. The organic was washed with brine and dried over anhydrous MgSO4 and concentrated in vacuo. The titled compound was purified by flash chromatography eluding with hex/EtOAc (15:1 to 7:1). Rf=0.32 (6:1 Hex/EtOAc).
  • 12
  • [ 100342-30-1 ]
  • [ 107-08-4 ]
  • N-tert-butyl-5-propylthiophene-2-sulfonamide [ No CAS ]
  • 13
  • [ 100342-30-1 ]
  • [ 874-98-6 ]
  • N-tert-butyl-5-(3-methoxy-benzyl)-thiophene-2-sulfonamide [ No CAS ]
  • 14
  • [ 16629-19-9 ]
  • [ 75-64-9 ]
  • [ 100342-30-1 ]
YieldReaction ConditionsOperation in experiment
5.62 g (94%) In tetrahydrofuran; Step A: N-(1,1-Dimethylethyl)-2-thiophenesulfonamide To a solution of t-butylamine (8.35 g, 0.114 mol) in dry tetrahydrofuran (THF) (20 mL) cooled to 0 C. was added dropwise 2-thiophenesulfonyl chloride (5.0 g, 27.4 mmol). After the addition was completed, the reaction mixture was warmed to ambient temperature and stirred overnight. The mixture was extracted with ethyl acetate (3*80 mL) and the combined extracts were washed with water, dried over molecular sieves and concentrated. The residue was chromatographed on (silica, eluding with 25% ethyl acetate-hexane) to yield 5.62 g (94%) of solid: mp 80-82 C.
5.62 g (94%) In tetrahydrofuran; Step A: N-(1,1-Dimethylethyl)-2-thiophenesulfonamide To a solution of t-butylamine (8.35 g, 0.114 mol) in dry tetrahydrofuran (THF) (20 mL) cooled to 0 C. was added dropwise 2-thiophenesulfonyl chloride (5.0 g, 27.4 mmol). After the addition was completed, the reaction mixture was warmed to ambient temperature and stirred overnight. The mixture was extracted with ethyl acetate (3*80 mL) and the combined extracts were washed with water, dried over molecular sieves and concentrated. The residue was chromatographed on silica, eluding with 25% ethyl acetate-hexane, to yield 5.62 g (94%) of solid: mp 80-82 C.
In chloroform; at 0 - 20℃; for 1.16667h;Heating / reflux; Thiophene-2-sulfonyl chloride (15 g, 0.082 mol) was dissolved in CHC13 (200 mL) under N2 atmosphere and then cooled to 0C. tert-Butylamine (25.9 mL, 0.246 mol) dissolved in CHC13 (50 mL) was then added dropwise to the reaction mixture. The reaction mixture was stirred for 1 h at room temperature and then at reflux for 10 min. Toluene (700 mL) was added and the organic phase was washed with water (3 x 50 mL), dried, and concentrated in vacuo. The sub-title product was used without further purification in the next step. IH NMR B (CDC13) : 7.60 (1H, dd, J= 1.3, 3.8 Hz), 7.53 (1H, dd, J= 1.3, 5.0 Hz), 7.02 (1H, dd, J = 5. 0,3. 8 Hz), 5.13 (1H, m), 1.24 (9H, m) 13C NMR B (CDC13) : 145.0, 131.7, 131.2, 127.0, 55.1, 29.9
In chloroform; at 0℃; for 1.16667h;Heating / reflux; Thiophene-2-sulfonyl chloride (15 g, 0.082 mol) was dissolved in CHC13 (200 mL) under N2 atmosphere and then cooled to 0C. TERT-BUTYLAMINE (25.9 mL, 0.246 mol) dissolved in CHC13 (50 ML) was then added dropwise to the reaction mixture. The reaction mixture was stirred for 1 hour at room temperature and then at reflux for 10 min. Toluene (700 mL) was added and the organic phase was washed with water (3 x 50 mL), dried, and concentrated in vacuo. The sub-title product was used without further purification in the next step. 1H NMR No.(CDCL3) : 7.60 (1H, dd, J= 1.3, 3.8 Hz), 7.53 (1H, dd, J= 1.3, 5.0 Hz), 7.02 (1H, dd, J = 5.0, 3.8 Hz), 5. 13- (1 H, m), 1.24 (9H, m) 13C NMR 6 (CDC13) : 145.0, 131.7, 131.2, 127.0, 55.1, 29.9
In chloroform; at 20℃; for 1.16667h;Heating / reflux; Thiophene-2-sulfonyl chloride (15 g, 0.082 mol) was dissolved in CHC13 (200 mL) under N2 atmosphere and then cooled to 0C. tert-Butylamine (25.9 mL, 0.246 mol) dissolved in CHC13 (50 ML) was then added dropwise to the reaction mixture. The reaction mixture was stirred for 1 h at room temperature and then at reflux for 10 min. Toluene (700 mL) was added and the organic phase was washed with water (3 x 50 mL), dried, and concentrated IFS vacuo. The sub-title product was used without further purification in the next step. LH NMR B (CDC13) : 7.60 (1H, dd, J= 1.3, 3.8 Hz), 7.53 (1H, dd, J= 1.3, 5.0 Hz), 7.02 (1H, dd, J = 5. 0,3. 8 HZ), 5.13 (1H, m), 1.24 (9H, m) 13C NMR 8 (CDC13) : 145.0, 131.7, 131.2, 127.0, 55.1, 29.9
In chloroform; at 0 - 20℃; for 1.16667h;Heating / reflux; Thiophene-2-sulfonyl chloride (15 g, 0.082 mol) was dissolved in CHC13 (200 mL) under N2 atmosphere and then cooled to 0oC. tert-Butylamine (25.9 ML9 0.246 mol) dissolved in CHC13 (50 mL) was then added dropwise to the reaction mixture. The reaction mixture was stirred for 1 h at room temperature and then at reflux for 10 min. Toluene (700 mL) was added and the organic phase was washed with water (3 x 50 mL), dried, and concentrated in vacuo. The sub-title product was used without further purification in the next step. 'H NMR (CDC13) 8 7.60 (1H, dd, J=1.3, 3.8 Hz), 7.53 (1H, dd, J=1.3, 5.0 Hz), 7.02 (1H, dd, J=5.0, 3. 8 Hz), 5.13 (1H, m), 1.24 (9H, M) 13C NMR (CDC13) 5 145.0, 131.7, 131.2, 127.0, 55.1, 29.9
In chloroform; at 0 - 20℃; for 1.16667h;Heating / reflux; (a) LambdaLfe7Y-Butylthiophene-2-sulfonamide; Thiophene-2-sulfonyl chloride (15 g, 0.082 mol) was dissolved in CHCl3 (200 mL) under N2 atmosphere and then cooled to 00C. tert-Butylamine (25.9 mL, 0.246 mol) dissolved in CHCl3 (50 mL) was then added' drop wise to the reaction mixture. The reaction mixture was stirred for 1 h at room temperature and then at reflux for 10 min. Toluene (700 mL) was added and the organic phase was washed with water (3 x 50 mL), dried, and concentrated in vacuo. The sub-title product was used without further purification in the next step.1H NMR delta (CDCl3): 7.60 (IH, dd, J=1.3, 3.8 Hz), 7.53 (IH, dd5 J=I .3, 5.0 Hz), 7.02 (IH, dd, J=5.0, 3.8 Hz), 5.13(1H, m), 1.24 (9H5 m). 13C NMR delta (CDCl3): 145.0, 131.7, 131.2, 127.0, 55.1, 29.9.
In chloroform; at 0 - 20℃; for 1.16667h;Heating / reflux; (a) N-fe7f-Butylthiopliene-2-sulfonamide;Thiophene-2-sulfonyl chloride (15 g, 0.082 mol) was dissolved in CHCl3 (200 mL) under N2 atmosphere and then cooled to 0C. fez-f-Butylamine (25.9 mL, 0.246 mol) dissolved in CHCl3 (50 mL) was then added dropwise to the reaction mixture. The reaction mixture was stirred for 1 h at room temperature and then at reflux for 10 min. Toluene (700 mL) was added and the organic phase was washed with water (3 x 50 mL), dried, and concentrated in vacuo. The sub-title product was used without further purification in the next step. 1H NMR (CDCl3) delta 7.60 (IH, dd, J=1.3, 3.8 Hz), 7.53 (IH, dd, J=1.3, 5.0 Hz), 7.02 (IH, dd, J=5.0, 3.8 Hz), 5.13 (IH, m), 1.24 (9H, m). 13C NMR (CDCl3) delta 145.0, 131.7, 131.2, 127.0, 55.1, 29.9.
In chloroform; at 0 - 20℃; for 1.16667h;Heating / reflux; (a) iV-fert-Butylthiophene-2-sulfonamide; Thiophene-2-sulfonyl chloride (15 g, 0.082 mol) was dissolved in CHCl3 (200 mL) under N2 atmosphere and then cooled to 0C. fe/Y-Butylamine (25.9 mL, 0.246 mol) dissolved in CHCl3 (50 mL) was then added dropwise to the reaction mixture. The reaction mixture was stirred for 1 h at room temperature and then at reflux for 10 min. Toluene (700 mL) was added and the organic phase was washed with water (3 x 50 mL), dried, and concentrated in vacuo. The sub-title product was used without further purification in the next step.1H NMR delta (CDCl3): 7.60 (IH, dd, J=I .3, 3.8 Hz)5 7.53 (IH, dd, J=1.3, 5.0 Hz), 7.02 (IH5 dd, J=5.0, 3.8 Hz)5 5.13(1H, m), 1.24 (9H5 m). 13C NMR delta (CDCl3): 145.0, 131.7, 131.2, 127.0, 55.1, 29.9.

  • 15
  • n-butyllithiumin hexane [ No CAS ]
  • [ 100342-30-1 ]
  • [ 2950-43-8 ]
  • [ 68848-05-5 ]
YieldReaction ConditionsOperation in experiment
1.25 g (61%) With sodium acetate trihydrate; In tetrahydrofuran; water; Step B: N-(1,1-Dimethylethyl)-2,5-thiophenedisulfonamide To a solution of the product from Step A (1.5 g, 6.85 mmol) in THF (10 mL) cooled to -60 C. was added n-butyllithiumin hexane (2.5 M, 6.0 mL, 15.1 mmol). The mixture was stirred for 15 min at -60 C. and for 30 min at -10 C. Sulfur dioxide gas was passed through the surface of the mixture for 10 min. The cooling bath was removed and the mixture was stirred for an additional 1 h. The volatiles were evaporated and the residue was dissolved in water (30 mL) and sodium acetate trihydrate (5.59 g, 41.1 mmol) was added. The mixture was cooled in an ice-water bath and hydroxylamine-0-sulfonic acid (2.71 g, 23.9 mmol) was added. The cooling bath was removed and the mixture was stirred for 2 h. The suspension was extracted with ethyl acetate (3*50 mL) and the combined extracts were washed with 5% sodium bicarbonate solution, brine and dried over molecular sieves. The solvent was evaporated and the residue was chromatographed on (silica, eluding with 40% ethyl acetate-hexane) to yield 1.25 g (61%) of a liquid which solidified on standing: mp 116-120 C.
  • 16
  • [ 100342-30-1 ]
  • [ 68848-05-5 ]
YieldReaction ConditionsOperation in experiment
1.25 g (61%) With n-butyllithium; sodium acetate trihydrate; hydroxylamine-O-sulfonic acid; In tetrahydrofuran; hexane; water; Step B: N-(1,1-Dimethylethyl)-2,5-thiophenedisulfonamide To a solution of the product from Step A (1.5 g, 6.85 mmol) in THF (10 mL) cooled to -60 C. was added n-butyllithium in hexane (2.5M, 6.0 mL, 15.1 mmol). The mixture was stirred for 15 min at -60 C. and for 30 min at -10 C. Sulfur dioxide gas was passed through the surface of the mixture for 10 min. The cooling bath was removed and the mixture was stirred for an additional 1 h. The volatiles were evaporated and the residue was dissolved in water (30 mL) and sodium acetate trihydrate (5.59 g, 41.1 mmol) was added. The mixture was cooled in an ice-water bath and hydroxylamine-O-sulfonic acid (2.71 g, 23.9 mmol) was added. The cooling bath was removed and the mixture was stirred for 2 h. The suspension was extracted with ethylacetate (3*50 mL) and the combined extracts were washed with 5% sodium bicarbonate solution, brine and dried over molecular sieves. The solvent was evaporated and the residue was chromatographed on silica eluding with 40% ethylacetatehexane, to yield 1.25 g (61%) of a liquid which solidified on standing: mp 116-120 C.
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