[ CAS No. 34813-49-5 ] {[proInfo.proName]}

Name: 34813-49-5|2-Methylpropane-2-sulfonamide|98%
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Quality Control of [ 34813-49-5 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

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Product Details of [ 34813-49-5 ]

CAS No. :	34813-49-5	MDL No. :	MFCD02179404
Formula :	C₄H₁₁NO₂S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GWJSQKNYHPYZRN-UHFFFAOYSA-N
M.W :	137.20	Pubchem ID :	2757335
Synonyms :

Calculated chemistry of [ 34813-49-5 ]

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	33.05
TPSA :	68.54 Å²

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) :	-7.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.51
Log Po/w (XLOGP3) :	-0.09
Log Po/w (WLOGP) :	1.15
Log Po/w (MLOGP) :	-0.5
Log Po/w (SILICOS-IT) :	-0.83
Consensus Log Po/w :	0.05

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.57
Solubility :	37.1 mg/ml ; 0.27 mol/l
Class :	Very soluble
Log S (Ali) :	-0.9
Solubility :	17.4 mg/ml ; 0.127 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.63
Solubility :	32.4 mg/ml ; 0.236 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.24

Safety of [ 34813-49-5 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 34813-49-5 ]

* 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 [ 34813-49-5 ]
Downstream synthetic route of [ 34813-49-5 ]

[ 34813-49-5 ] Synthesis Path-Upstream 1~8

1
[ 146374-27-8 ]
[ 34813-49-5 ]

Reference： [1] Synthesis, 2008, # 2, p. 311 - 319
[2] Chemistry - A European Journal, 2004, vol. 10, # 4, p. 906 - 916
[3] Journal of Organic Chemistry, 1981, vol. 46, # 5, p. 1012 - 1014
[4] Chemistry - A European Journal, 2013, vol. 19, # 3, p. 1123 - 1128
[5] Synlett, 2018, vol. 29, # 9, p. 1232 - 1238

2
[ 10490-22-9 ]
[ 34813-49-5 ]

Yield	Reaction Conditions	Operation in experiment
350 mg	With ammonia In tetrahydrofuran at -50 - 35℃; for 16 h;	Ammonia gas was purged into t-butylsulfonyl chloride (500 mg, 3.2 mmol) in THF (5 mL) at -50°C for 15 minutes and stirring was continued at 20-35 °C for 16 h. The solid precipitate obtained was filtered; the filtrate collected was concentrated under reduced pressure to afford 350 mg of the title compound. 1H NMR (400 MHz, DMSO- d₆) δ ppm 6.71 (2H, bs), 1.38 (9H, s).
350 mg	With ammonia In tetrahydrofuran at -50 - 35℃; for 16 h;	Ammonia gas was purged into t-butylsulfonyl chloride (500 mg, 3.2 mmol) in THF (5 mL) at -50° C. for 15 minutes and stirring was continued at 20-35° C. for 16 h. The solid precipitate obtained was filtered; the filtrate collected was concentrated under reduced pressure to afford 350 mg of the title compound. ¹H NMR (400 MHz, DMSO-d₆) δ ppm 6.71 (2H, bs), 1.38 (9H, s).

Reference： [1] Patent: WO2013/88256, 2013, A1, . Location in patent: Page/Page column 62
[2] Patent: US2014/371217, 2014, A1, . Location in patent: Paragraph 0581

3
[ 31562-43-3 ]
[ 34813-49-5 ]

Reference： [1] Synthesis, 2004, # 6, p. 967 - 969
[2] Organic Letters, 1999, vol. 1, # 5, p. 783 - 786
[3] Tetrahedron Letters, 1972, p. 181 - 182
[4] Beilstein Journal of Organic Chemistry, 2011, vol. 7, p. 9 - 12

4
[ 75-64-9 ]
[ 34813-49-5 ]

Reference： [1] Patent: EP395251, 1990, A1,

5
[ 10490-22-9 ]
[ 31562-43-3 ]
[ 34813-49-5 ]

Reference： [1] Patent: US6008376, 1999, A,

6
[ 1730-25-2 ]
[ 34813-49-5 ]

Reference： [1] Journal of the American Chemical Society, 2017, vol. 139, # 39, p. 13944 - 13949

7
[ 110955-57-2 ]
[ 34813-49-5 ]
[ 67-64-1 ]

Reference： [1] Journal of Organic Chemistry USSR (English Translation), 1987, vol. 23, p. 335 - 342[2] Zhurnal Organicheskoi Khimii, 1987, vol. 23, # 2, p. 375 - 382

8
[ 14094-12-3 ]
[ 34813-49-5 ]

Reference： [1] Tetrahedron Letters, 1994, vol. 35, # 39, p. 7201 - 7204

[ 34813-49-5 ] Synthesis Path-Downstream 1~88

1
[ 31562-43-3 ]
[ 34813-49-5 ]

Reference： [1]Synthesis,2004,p. 967 - 969
[2]Organic Letters,1999,vol. 1,p. 783 - 786
[3]Tetrahedron Letters,1972,p. 181 - 182
[4]Beilstein Journal of Organic Chemistry,2011,vol. 7,p. 9 - 12

2
[ 14094-12-3 ]
[ 34813-49-5 ]

Reference： [1]Tetrahedron Letters,1994,vol. 35,p. 7201 - 7204

3
[ 146374-27-8 ]
[ 34813-49-5 ]

Yield	Reaction Conditions	Operation in experiment
	With 3-chloro-benzenecarboperoxoic acid; In dichloromethane; at 20℃; for 0.0833333h;	To a solution of the tert-butylsulfinamide in CH2Cl2 (6 mL), commercial m-CPBA(1.5 equiv.) was added in one portion at r.t. When the reaction was complete (5 min),40% sodium bisulfite (5 mL) was added and the mixture was stirred for 5 min. Thesolution was extracted with CH2Cl2 (3×20 mL), the organic phase was washed withsaturated sodium bicarbonate (2×40 mL), dried (Na2SO4), and concentrated. Thecorresponding sulfonamide was obtained pure in most cases; when not, it was purifiedby column chromatography. 1H NMR (500 MHz, CDCl3) delta 3.73 (s, 2H), 1.24 (s, 9H).13C NMR (125 MHz, CDCl3) delta 55.32, 22.13.

Reference： [1]Synthesis,2008,p. 311 - 319
[2]Chemistry - A European Journal,2004,vol. 10,p. 906 - 916
[3]Journal of Organic Chemistry,1981,vol. 46,p. 1012 - 1014
[4]Chemistry - A European Journal,2013,vol. 19,p. 1123 - 1128
[5]Synlett,2018,vol. 29,p. 1232 - 1238

4
[ 110955-57-2 ]
[ 34813-49-5 ]
[ 67-64-1 ]

Reference： [1]Journal of Organic Chemistry USSR (English Translation),1987,vol. 23,p. 335 - 342
Zhurnal Organicheskoi Khimii,1987,vol. 23,p. 375 - 382

5
[ 34813-49-5 ]
[ 124-63-0 ]
[ 75975-41-6 ]

Reference： [1]Journal of Organic Chemistry,1981,vol. 46,p. 1012 - 1014

6
[ 34813-49-5 ]
[ 98-09-9 ]
[ 75975-43-8 ]

Reference： [1]Journal of Organic Chemistry,1981,vol. 46,p. 1012 - 1014

7
[ 881840-77-3 ]
[ 34813-49-5 ]
[ 881840-78-4 ]

Reference： [1]Organic Letters,2006,vol. 8,p. 995 - 998
[2]Journal of Organic Chemistry,2007,vol. 72,p. 10009 - 10021

8
[ 881840-75-1 ]
[ 34813-49-5 ]
[ 881840-76-2 ]

Reference： [1]Organic Letters,2006,vol. 8,p. 995 - 998
[2]Journal of Organic Chemistry,2007,vol. 72,p. 10009 - 10021

9
[ 34813-49-5 ]
[ 45629-76-3 ]
[ 881840-69-3 ]

Reference： [1]Organic Letters,2006,vol. 8,p. 995 - 998
[2]Journal of Organic Chemistry,2007,vol. 72,p. 10009 - 10021

10
[ 34813-49-5 ]
[ 129034-36-2 ]
[ 881840-70-6 ]

Reference： [1]Organic Letters,2006,vol. 8,p. 995 - 998
[2]Journal of Organic Chemistry,2007,vol. 72,p. 10009 - 10021

11
[ 34813-49-5 ]
[ 137688-20-1 ]
[ 881840-66-0 ]

Reference： [1]Organic Letters,2006,vol. 8,p. 995 - 998
[2]Journal of Organic Chemistry,2007,vol. 72,p. 10009 - 10021

12
[ 34813-49-5 ]
[ 741676-55-1 ]
[ 881840-68-2 ]

Reference： [1]Organic Letters,2006,vol. 8,p. 995 - 998
[2]Journal of Organic Chemistry,2007,vol. 72,p. 10009 - 10021

13
[ 34813-49-5 ]
[ 741676-54-0 ]
[ 881840-67-1 ]

Reference： [1]Organic Letters,2006,vol. 8,p. 995 - 998
[2]Journal of Organic Chemistry,2007,vol. 72,p. 10009 - 10021

14
[ 34813-49-5 ]
[ 741676-57-3 ]
[ 881840-72-8 ]

Reference： [1]Organic Letters,2006,vol. 8,p. 995 - 998
[2]Journal of Organic Chemistry,2007,vol. 72,p. 10009 - 10021

15
[ 34813-49-5 ]
[ 741676-60-8 ]
[ 1001615-27-5 ]

Reference： [1]Organic Letters,2006,vol. 8,p. 995 - 998
[2]Journal of Organic Chemistry,2007,vol. 72,p. 10009 - 10021

16
[ 34813-49-5 ]
[ 741676-58-4 ]
[ 881840-73-9 ]

Reference： [1]Organic Letters,2006,vol. 8,p. 995 - 998
[2]Journal of Organic Chemistry,2007,vol. 72,p. 10009 - 10021

17
[ 34813-49-5 ]
[ 741676-59-5 ]
[ 881840-71-7 ]

Reference： [1]Organic Letters,2006,vol. 8,p. 995 - 998
[2]Journal of Organic Chemistry,2007,vol. 72,p. 10009 - 10021

18
[ 100-68-5 ]
[ 34813-49-5 ]
N-(tert-butylsulfonyl)-S-methyl-S-phenylsulfilimine [ No CAS ]

Reference： [1]Organic Letters,2006,vol. 8,p. 2349 - 2352

19
[ 34813-49-5 ]
(1S,10R)-Tricyclo[8.2.1.0^3,8]trideca-3,5,7-trien-13-one [ No CAS ]
2-Methyl-propane-2-sulfonic acid (1R,10S)-tricyclo[8.2.1.0^3,8]trideca-3⁽⁸⁾,4,6-trien-(13Z)-ylideneamide [ No CAS ]

Reference： [1]Synlett,2006,p. 833 - 836

20
[ 2960-66-9 ]
[ 34813-49-5 ]
[ 881830-62-2 ]

Reference： [1]Journal of the American Chemical Society,2006,vol. 128,p. 2587 - 2593

21
[ 285-69-8 ]
[ 34813-49-5 ]
(+/-)-N-[(3R,4S)-4-hydroxytetrahydrofuran-3-yl]-tert-butylsulfonamide [ No CAS ]

Reference： [1]Synthesis,2006,p. 425 - 434

22
[ 34813-49-5 ]
[ 286-20-4 ]
(+/-)-N-[(1R,2R)-2-hydroxycyclohexyl]-tert-butylsulfonamide [ No CAS ]

Reference： [1]Synthesis,2006,p. 425 - 434

23
[ 885066-67-1 ]
[ 34813-49-5 ]
2-methylpropane-2-sulfonic acid (2-(3-(6-(2-(2,4-dichlorophenyl)ethylamino)-2-methoxypyrimidin-4-yl)phenyl)-2-methylpropionyl)amide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In dichloromethane; at 0 - 60℃;	Step 4: N-(3-dijnethykmmopropyl)-N-ethyJcaiixxIiimid(i hydrochloride {0.23 rmrifiD Ls added to a shred ice cold soimi°n of 2-^lV{6'\|2~(2,4"dtchlor°-phenyi3-eyianlambdaino]-2-metlloxyiJyrimidin-4y. ^-phertgamma^^2- f5.e5ily^propioj).^: acid (0,22 mrnoi), ^rr-busyisu.fotauiamjdc (0,23 mmol) and 4"dimet[ybfniiK)pyri<line i n i'0.22 ntj-?oi) ia dry DCM under nitrogen aSmophihere. The ice bath is removed and the reaction rrsixUiic is ?stira-d uver?ighs at 6O0C. The voiatsles nre removed under educed pressure, ihs residue is dissolved h- eShyl acetate, washed with 0.1 N HCl. brine and water, dried over sodium surf°to, fikered and concenirated under reduced pressure, The crude residue is. purified by chros?atalphagraphy (SKi1 packed column ., eluting witli EsOAc / DCM to afford 2-nrethyi-j>ropaoe-2-sulfonic acid s 3-beta -. 6- 12-; 2.4-dichk?m:-phenyl V dMiajnint^-S^n^tjioxx-pjiiinijdio^^ taung'j. LCMS: R-E -- 2.6? ?jiiujtes, MS: 579, 5S i CM +H). IC%, ~- 2 nM.

Reference： [1]Patent: WO2007/121280,2007,A1 .Location in patent: Page/Page column 33

24
[ 960008-45-1 ]
[ 34813-49-5 ]
(RS)-S-{4-[(5-bromo-4-[(R)-2-hydroxy-1,2-dimethylpropyl]amino}pyrimidin-2-yl)amino]phenyl}-N-(tert-butylsulphonyl)-S-methylsulphimide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
4%	With iodosylbenzene;iron(III)-acetylacetonate; In acetonitrile; at 20℃; for 250h;	EXAMPLE 22 (RS)-S-{4-[(5-Bromo-4-[(R)-2-hydroxy-1,2-dimethylpropyl]amino}pyrimidin-2-yl)amino]phenyl}-N-(tert-butylsulphonyl)-S-methylsulphimide Preparation of the Final ProductProduct 250 mg (0.63 mmol) of (R)-3-[{5-bromo-2-(4-methylsulphanylphenylamino) pyrimidin-4-yl)}amino]-2-methylbutan-2-ol (compound 9.1), 129 mg (0.94 mmol) of tert-butylsulphonamide, 221 mg (1.01 mmol) of iodosobenzene and 222 mg (0.63 mmol) of iron(III)acetylacetonate are weighed into a flask, and 6 ml of acetonitrile are added. The mixture is stirred at room temperature for 250 hours and then concentrated in a rotary evaporator. The remaining residue is purified by chromatography (dichloromethane/ethanol 8:2). 15 mg (0.03 mmol; yield: 4%) of the product are obtained. 1H-NMR (DMSO): 9.74 (s, 1H), 8.09 (s, 1H), 7.92 (m, 2H), 7.74 (m, 2H), 6.11 (d, 1H), 4.04 (m, 1H), 2.94 (s, 3H), 1.11 (m, 18H).

Reference： [1]Patent: US2008/58358,2008,A1 .Location in patent: Page/Page column 31

25
[ 34813-49-5 ]
N-chloro-2-methyl-N-sodiopropane-2-sulfonamide [ No CAS ]

Reference： [1]Organic Letters,1999,vol. 1,p. 783 - 786

26
(2R,9R)-1,2,9,10-diepoxydecane [ No CAS ]
[ 34813-49-5 ]
C₁₈H₄₀N₂O₆S₂ [ No CAS ]