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[ CAS No. 1129-26-6 ] {[proInfo.proName]}

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Chemical Structure| 1129-26-6
Chemical Structure| 1129-26-6
Structure of 1129-26-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1129-26-6 ]

CAS No. :1129-26-6 MDL No. :MFCD00025392
Formula : C7H9NO3S Boiling Point : -
Linear Structure Formula :CH3O(C6H4)SO2NH2 InChI Key :MSFQEZBRFPAFEX-UHFFFAOYSA-N
M.W : 187.22 Pubchem ID :70789
Synonyms :

Calculated chemistry of [ 1129-26-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.93
TPSA : 77.77 ?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) : -7.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.8
Log Po/w (XLOGP3) : 0.47
Log Po/w (WLOGP) : 1.42
Log Po/w (MLOGP) : 0.05
Log Po/w (SILICOS-IT) : -0.04
Consensus Log Po/w : 0.54

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.53
Solubility : 5.46 mg/ml ; 0.0292 mol/l
Class : Very soluble
Log S (Ali) : -1.67
Solubility : 3.98 mg/ml ; 0.0213 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.09
Solubility : 1.51 mg/ml ; 0.00807 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.72

Safety of [ 1129-26-6 ]

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 [ 1129-26-6 ]

* 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 [ 1129-26-6 ]

[ 1129-26-6 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 19829-29-9 ]
  • [ 29917-03-1 ]
  • [ 2645-22-9 ]
  • [ 1129-26-6 ]
  • Natrium-N,N'-bis(p-methoxyphenylsulfonyl)-S-(4-pyridyl)sulfodiimidat [ No CAS ]
  • 2
  • [ 206551-41-9 ]
  • [ 1129-26-6 ]
  • 3-Bromo-2[-(4-methoxybenzenesulfonyl)amino]-benzoic acid methyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
0.037 g (19%) In N,N-dimethyl-formamide; EXAMPLE 198 3-Bromo-2[-(4-methoxybenzenesulfonyl)amino]-benzoic acid methyl ester To 0.096 g (0.5 mmol) of 4-methoxyphenylsulphonamide in 3 mL of DMF was added in one portion 0.020 g (0.50 mmol) of 60percent sodium hydride and the reaction was stirre at 25° C. for 15 min. Then, 0.135 g (0.58 mmol) of <strong>[206551-41-9]methyl 3-bromo-2-fluorobenzylate</strong> was added to the solution in one portion and the resulting mixture was heated at 90° C. (bath temperature) for 18 h. The reaction was cooled to room temperature, acidified with 1N HCl and extracted with ethyl acetate. The combined organic layers were dried over magnesium sulfate, filtered and concentrated in vacuo. The residue was chromatographed on silica eluding with 30percent-50percent ethyl acetate/hexane to provide 0.037 g (19percent) of the desired product. 1 H-NMR(CDCl3): 8 ppm (s, 1H, NH), 6.8-7.8 ppm (m, 7H, Ar), 3.9 ppm (s, 1H, OMe), 3.7 ppm (s, 1H, OMe).
0.037g (19%) In N,N-dimethyl-formamide; Example 198 3-Bromo-2[-(4-methoxybenzenesulfonyl)amino]-benzoic acid methyl ester To 0.096g (0.5 mmol) of 4-methoxyphenylsulphonamide in 3mL of DMF was added in one portion 0.020g (0.50 mmol) of 60percent sodium hydride and the reaction was stirred at 25-C for 15 min. Then, 0.135g (0.58 mmol) of <strong>[206551-41-9]methyl 3-bromo-2-fluorobenzylate</strong> was added to the solution in one portion and the resulting mixture was heated at 90 °C (bath temperature) for 18h. The reaction was cooled to room temperature, acidified with 1N HCl and extracted with ethyl acetate. The combined organic layers were dried over magnesium sulfate, filtered and concentrated in vacuo. The residue was chromatographed on silica eluding with 30percent-50percent ethyl acetate/hexane to provide 0.037g (19percent) of the desired product. 1H-NMR(CDCl3): 8 ppm (s, 1H, NH), 6.8-7.8 ppm (m, 7H, Ar), 3.9 ppm (s, 1H, OMe), 3.7 ppm (s, 1H, OMe).
  • 3
  • [ 1129-26-6 ]
  • [ 42017-89-0 ]
  • 2-[4-(4-chlorobenzoyl)phenoxy]-N-[(4-methoxyphenyl)sulfonyl]-2-methylpropanamide [ No CAS ]
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