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[ CAS No. 22808-73-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 22808-73-7
Chemical Structure| 22808-73-7
Structure of 22808-73-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 22808-73-7 ]

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Product Details of [ 22808-73-7 ]

CAS No. :22808-73-7 MDL No. :MFCD03768500
Formula : C8H9NO4S Boiling Point : No data available
Linear Structure Formula :- InChI Key :XLOVNJUCAFIANM-UHFFFAOYSA-N
M.W : 215.23 Pubchem ID :89847
Synonyms :

Calculated chemistry of [ 22808-73-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 3
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.72
TPSA : 94.84 ?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) : -7.16 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.31
Log Po/w (XLOGP3) : 0.64
Log Po/w (WLOGP) : 1.2
Log Po/w (MLOGP) : 0.28
Log Po/w (SILICOS-IT) : -0.14
Consensus Log Po/w : 0.66

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.7
Solubility : 4.33 mg/ml ; 0.0201 mol/l
Class : Very soluble
Log S (Ali) : -2.21
Solubility : 1.34 mg/ml ; 0.00621 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.05
Solubility : 1.93 mg/ml ; 0.00897 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.74

Safety of [ 22808-73-7 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 22808-73-7 ]

* 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.

  • Downstream synthetic route of [ 22808-73-7 ]

[ 22808-73-7 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 186581-53-3 ]
  • [ 138-41-0 ]
  • [ 22808-73-7 ]
  • 2
  • [ 67-56-1 ]
  • [ 138-41-0 ]
  • [ 22808-73-7 ]
YieldReaction ConditionsOperation in experiment
95% With sulfuric acid; for 8h;Reflux; Commercially available, 73 4-sulfamoylbenzoic acid 5 (10mmol) was refluxed in dried 74 methanol with a catalytic amount of 75 conc. H2SO4 acid for 8h. After completion of the reaction, the mixture was poured into ice cold water and obtained precipitate was filtered and dried to give 11 methyl 4-sulfamoylbenzoate 6. 4.3.2 11 Methyl 4-sulfamoylbenzoate (6) (0035) White crystalline solid; yield 95%; mp: 148-150C; 1H NMR (DMSO-d6,400MHz):delta 3.87 (s, 3H, OCH3), 7.55 (s, 2H, NH2), 7.94 (d, 2H, Ar, J=8.4Hz), 8.12 (d, 2H, Ar, J=8.4Hz); LC-MS: m/z; 216 (M+1).
93% With sulfuric acid;Reflux; Concentrated sulfuric acid (1 ml) was added dropwise to a mixture of 4-aminosulfonylbenzoic acid (2.010 g, 10 mmol) in methanol (60 mL) and reacted under reflux until TLC showed the reaction was complete.Then, the solvent was removed under reduced pressure, and the residue was added to an aqueous sodium hydroxide solution to adjust the pH 6-7.The mixture was then stirred and filtered to obtain 2.000 g of white solid with a yield of 93.0%.
92% With sulfuric acid; at 20℃;Reflux; 4-Sulfamoyl-benzoic acid methyl ester; To a mixture of 5.16 g 4-carboxylbenzenesulfonamide in 150 ml. methanol was added 6.84 ml_ sulfuric acid. The mixture was refluxed overnight and cooled to room temperature. The mixture was evaporated to dryness and the residue was triturated with Et2O. The formed precipitation was filtered off, washed with Et2O and dried to give 5.2 gram (92%) of a white solid. 1H NMR (400 MHz, CDCI3) delta 3.90 (s, 3H), 7.59 (s, 2H), 7.97 (d, J=5.84 Hz, 2H), 8.15 (d, J=5.84 Hz, 2H).
75% With thionyl chloride; at 0 - 20℃; To a suspension of 4-(aminosulfonyl)benzoic acid (500 mg, 2.5 mmol) in MeOH (2 ml) at O0C is added thionylchloride (0.2 ml, 7.4 mmol). The reaction mixture is stirred at rt overnight. When TLC confirms the total consumption of the starting acid, the solvent and excess thionyl chloride are removed under reduced pressure to afford 400 mg (75 %) of the title compound, which was used in the next step without any further purification. LC/MS: (ES+):215.9, (ES-):214.1.
Reflux; Acidic conditions; Tolylsulfonamide 10 (1.00mM) was first converted to 4-aminosulfonyl benzoic acid by refluxing its aqueous suspension with KMnO4 (3.00mM) to generate the corresponding carboxylic acid followed by refluxing its methanolic solution firstly in acidic condition and then in excess of hydrazine hydrate.37 Yield 74%, lit. mp: 230-232C, Obs. mp: 228-230C.
With thionyl chloride; at 0 - 40℃; for 2h; To the solution of 4-sulfamoylbenzoic acid (200 mg, 0.53 mmol) inMeOH (8 mL) added SOCl2 (1348 muL, 1.84 mmol) at 0 C. The mixturewas stirred at 40 C for 2 h, and then concentrated. Ester (214 mg,1.00 mmol) and (Boc)2O (238 mg, 1.09 mmol) were dissolved in DCM(8 mL). Et3N (138 muL, 1 mmol) and DMAP (12.2 mg, 0.1 mmol) wereadded and the mixture was stirred at rt. for 1.5 h. The solution wasconcentrated and purified to afford methyl 4-(N-(tert-butoxycarbonyl)sulfamoyl)benzoate. DIBAL-H (2 mL, 2 mmol) was added slowly tomethyl benzoate (300 mg, 1.00 mmol) in DCM (8 mL) at -78 C and themixture was stirred at -78 C for 2 h. The reaction was quenched by MeOH (2 mL), and then warmed to 0 C and added 10% citric acidunder stirring. The mixture was extracted with DCM, and the organicswere washed, dried, concentrated and purified to afford 4-formylbenzenesulfonamide.Using 4-formylbenzenesulfonamide, thecompound 44 was obtained from 5 by the general procedure as above.To the solution of 44 (95 mg, 0.20 mmol) in DCM (4 mL) added TFA(300 muL, 0.04 mmol). The mixture was stirred at rt. for 1 h. The solutionwas adjusted to pH 7-8 by NaHCO3. The mixture was extracted withEA, and the organics were washed, dried, concentrated and purified toafford 17, 54% yield for five steps, 94.0% HPLC purity.

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