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[ CAS No. 402-46-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 402-46-0
Chemical Structure| 402-46-0
Structure of 402-46-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 402-46-0 ]

CAS No. :402-46-0 MDL No. :MFCD00025384
Formula : C6H6FNO2S Boiling Point : -
Linear Structure Formula :- InChI Key :LFLSATHZMYYIAQ-UHFFFAOYSA-N
M.W : 175.18 Pubchem ID :120231
Synonyms :

Calculated chemistry of [ 402-46-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 37.39
TPSA : 68.54 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
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) : 1.01
Log Po/w (XLOGP3) : 0.71
Log Po/w (WLOGP) : 1.97
Log Po/w (MLOGP) : 0.73
Log Po/w (SILICOS-IT) : 0.41
Consensus Log Po/w : 0.97

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.71
Solubility : 3.41 mg/ml ; 0.0195 mol/l
Class : Very soluble
Log S (Ali) : -1.73
Solubility : 3.28 mg/ml ; 0.0187 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.24
Solubility : 1.01 mg/ml ; 0.00577 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.8

Safety of [ 402-46-0 ]

Signal Word:Warning Class:
Precautionary Statements:P301+P312+P330-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 402-46-0 ]

* 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 [ 402-46-0 ]

[ 402-46-0 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 402-46-0 ]
  • [ 5497-76-7 ]
  • (S)-1-(4-sulfamoylphenyl)pyrrolidine-2-carboxylic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
41% With caesium carbonate; In dimethyl sulfoxide; at 168℃;Inert atmosphere; A round bottom flask was charged with 4-fluorobenzenesulfonamide (945 mg, 5.4 mmol), L-proline-t-butyl ester HCl (1.24 g, 6 mmol), and cesium carbonate (4.2 g, 12 mmol) and suspended in 10 ml anhydrous DMSO. The mixture was placed in a preheated oil bath and equipped with a condenser, and heated under nitrogen at 168 oC overnight. HPLC analysis of the mixture indicated complete conversion of the benzenesulfonamide starting material. The mixture was transferred to an Erlenmeyer flask, the reaction pot was diluted with 2 ml of concentrated HCl, and added to the mixture in the Erlenmeyer flask and allowed to stir. The aqueous was then extracted with ethyl acetate (3 x 50 ml), and the combined extracts were washed with water (3 x 15 ml). The volatiles were then removed under vacuum, and 1.24 g of crude material was obtained. The desired intermediate was isolated using MPLC, utilizing a 0 to 60% gradient of acetone in DCM, affording 0.56 g (41%):1H NMR (300 MHz, DMSO-d6)d ppm 7.58 (d, J= 9.0 Hz, 2H), 6.98 (s, 2H), 6.54 (d, J= 9.0 Hz, 2H), 4.28 (d, J= 8.4 Hz, 1H), 2.35-2.22 (m, 2H), 2.04-1.96 (m, 2H).
  • 2
  • [ 402-46-0 ]
  • [ 5497-76-7 ]
  • C15H22N2O4S [ No CAS ]
YieldReaction ConditionsOperation in experiment
With caesium carbonate; In dimethyl sulfoxide; at 168℃;Inert atmosphere; A round bottom flaskwas charged with 4-fluorobenzenesulfonamide (945 mg, 5.4 mmol), L-proline-t-butyl ester HCl(1.24 g, 6 mmol), and cesium carbonate (4.2 g, 12 mmol) and suspended in 10 mL anhydrousDMSO. The mixture was placed in a preheated oil bath and equipped with a condenser, and10 heated under nitrogen at 168 C overnight. HPLC analysis of the mixture indicated completeconversion of the benzenesulfonamide starting material. The mixture was transferred to anErlenmeyer flask, the reaction pot was diluted with 2 mL of concentrated HCl, and added to themixture in the Erlenmeyer flask and allowed to stir. The aqueous was then extracted with ethylacetate (3 x 50 mL ), and the combined extracts were washed with water (3 x 15 mL ). The15 volatiles were then removed under vacuum, and 1.24 g of crude material was obtained. Thedesired intermediate was isolated using MPLC, utilizing a 0 to 60% gradient of acetone in DCM,affording 35 (0.56 g, 41 %): 1H NMR (300 MHz, DMSO-d6) 8 ppm 7.58 (d, J= 9.0 Hz, 2H), 6.98(s, 2H), 6.54 (d, J= 9.0 Hz, 2H), 4.28 (d, J= 8.4 Hz, 1H), 2.35-2.22 (m, 2H), 2.04-1.96 (m, 2H).
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