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[ CAS No. 406233-26-9 ] {[proInfo.proName]}

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Chemical Structure| 406233-26-9
Chemical Structure| 406233-26-9
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Product Details of [ 406233-26-9 ]

CAS No. :406233-26-9 MDL No. :MFCD09031689
Formula : C14H19NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :MNGVOIOJCKRYCZ-UHFFFAOYSA-N
M.W : 233.31 Pubchem ID :11535980
Synonyms :

Calculated chemistry of [ 406233-26-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 72.2
TPSA : 40.54 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.42 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.38
Log Po/w (XLOGP3) : 3.25
Log Po/w (WLOGP) : 2.63
Log Po/w (MLOGP) : 2.66
Log Po/w (SILICOS-IT) : 2.45
Consensus Log Po/w : 2.67

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.46
Solubility : 0.0803 mg/ml ; 0.000344 mol/l
Class : Soluble
Log S (Ali) : -3.78
Solubility : 0.0392 mg/ml ; 0.000168 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.27
Solubility : 0.126 mg/ml ; 0.000542 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.45

Safety of [ 406233-26-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 406233-26-9 ]

* 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 [ 406233-26-9 ]

[ 406233-26-9 ] Synthesis Path-Downstream   1~17

  • 1
  • [ 406233-26-9 ]
  • [ 406233-13-4 ]
  • <i>N</i>-[4-(4,4-dimethyl-piperidin-1-yl)-benzoyl]-3-nitro-4-(2-phenylsulfanyl-ethylamino)-benzenesulfonamide [ No CAS ]
  • 2
  • [ 406233-26-9 ]
  • [ 406233-35-0 ]
  • (R)-4-(3-dimethylamino-1-phenylsulfanylmethylpropylamino)-N-[4-(4,4-dimethylpiperidin-1-yl)benzoyl]-3-nitrobenzenesulfonamide [ No CAS ]
  • 3
  • [ 406233-26-9 ]
  • [ 872866-39-2 ]
  • 4-(3-dimethylamino-1-phenylsulfanylmethyl-propylamino)-<i>N</i>-[4-(4,4-dimethyl-piperidin-1-yl)-benzoyl]-3-nitro-benzenesulfonamide [ No CAS ]
  • 4
  • [ 406233-26-9 ]
  • [ 406233-34-9 ]
  • 3-{4-[4-(4,4-dimethyl-piperidin-1-yl)-benzoylsulfamoyl]-2-nitro-phenylamino}-<i>N</i>,<i>N</i>-dimethyl-4-phenylsulfanyl-butyramide [ No CAS ]
  • 5
  • [ 406233-26-9 ]
  • [ 406235-25-4 ]
  • 4-(4-dimethylamino-1-phenylsulfanylmethyl-butylamino)-<i>N</i>-[4-(4,4-dimethyl-piperidin-1-yl)-benzoyl]-3-nitro-benzenesulfonamide [ No CAS ]
  • 6
  • [ 406233-26-9 ]
  • [ 406233-50-9 ]
  • 4-(5-dimethylamino-1-phenylsulfanylmethyl-pentylamino)-<i>N</i>-[4-(4,4-dimethyl-piperidin-1-yl)-benzoyl]-3-nitro-benzenesulfonamide [ No CAS ]
  • 7
  • [ 406233-26-9 ]
  • [ 872866-28-9 ]
  • <i>N</i>-[4-(4,4-dimethyl-piperidin-1-yl)-benzoyl]-4-(3-morpholin-4-yl-1-phenylsulfanylmethyl-propylamino)-3-nitro-benzenesulfonamide [ No CAS ]
  • 8
  • [ 406233-26-9 ]
  • [ 872866-40-5 ]
  • <i>N</i>-[4-(4,4-dimethyl-piperidin-1-yl)-benzoyl]-4-(3-morpholin-4-yl-1-phenylsulfanylmethyl-propylamino)-3-nitro-benzenesulfonamide [ No CAS ]
  • 9
  • [ 406233-26-9 ]
  • [ 406233-48-5 ]
  • [ 406229-95-6 ]
  • 10
  • [ 406233-25-8 ]
  • [ 406233-26-9 ]
YieldReaction ConditionsOperation in experiment
In tetrahydrofuran; methanol; water; EXAMPLE 119C 4-(4,4-dimethylpiperidin-1-yl)benzoic acid A solution of Example 119B (260 mg, 1.0 mmol) and LiOH.H2O (158 mg, 4.0 mmol) in THF (19 mL), water (5 mL), and methanol (5 mL) was heated to 75° C. for 18 hours, cooled to room temperature, concentrated, and adjusted to pH 3-4 with 1N HCl. The precipitate was collected by filteration, washed with water, and dried under vacuum to provide the desired product. MS(DCI(+)) m/e 234 (M+H)+.
In tetrahydrofuran; methanol; water; Example 119C 4-(4,4-dimethylpiperidin-1-yl)benzoic acid A solution of Example 119B (260 mg, 1.0 mmol) and LiOH.H2O (158 mg, 4.0 mmol) in THF (19 mL), water (5 mL), and methanol (5 mL) was heated to 75° C. for 18 hours, cooled to room temperature, concentrated, and adjusted to pH 3-4 with 1N HCl. The precipitate was collected by filtration, washed with water, and dried under vacuum to provide the desired product. MS(DCI(+)) m/e 234 (M+H)+.
  • 11
  • [ 406233-26-9 ]
  • [ 406234-40-0 ]
  • N-[(4-[1,1-dimethyl-2- (phenylthio)ethyl]amino}-3- nitrophenyl)sulfonyl]-4-(4,4- dimethylpiperidin-1-yl)benzamide [ No CAS ]
  • 12
  • [ 406233-26-9 ]
  • 4-(5-amino-1-phenylsulfanylmethyl-pentylamino)-<i>N</i>-[4-(4,4-dimethyl-piperidin-1-yl)-benzoyl]-3-nitro-benzenesulfonamide [ No CAS ]
  • 13
  • [ 279692-23-8 ]
  • [ 406233-26-9 ]
  • 14
  • [ 279692-22-7 ]
  • [ 406233-26-9 ]
  • 15
  • [ 4160-82-1 ]
  • [ 406233-26-9 ]
  • 16
  • [ 94-09-7 ]
  • [ 406233-26-9 ]
YieldReaction ConditionsOperation in experiment
EXAMPLE 120C 4-(2-azaspiro(4.4)non-2-yl)benzoic acid The desired product was prepared by substituting Example 120B for Example 119B in Example 119C. MS(DCI(+)) m/e 246 (M+H)+.
EXAMPLE 123C 4-(4-ethyl-4-methylpiperidin-1-yl)benzoic acid The desired product was prepared by substituting Example 123B for Example 119B in Example 119C. MS(DCI(+)) m/e 248 (M+H)+.
EXAMPLE 158E 4-(6-azaspiro(2.5)oct-6-yl)benzoic acid The desired product was prepared by substituting Example 158D for Example 119B in Example 119C. MS (DCI) m/e 232 (M+H)+.
EXAMPLE 199B 4-(4-(2-(1,3-dioxan-2-yl)ethylidene)piperidin-1-yl)benzoic acid The desired product was prepared by substituting Example 199A for Example 119B in Example 119C. MS(DCI) m/e 318 (M+H)+.
EXAMPLE 203B 4-(4-(2-(1,3-dioxan-2-yl)ethyl)piperidin-1-yl)benzoic acid The desired product was prepared by substituting Example 203A for Example 119B in Example 119C. MS(DCI) m/e 320 (M+H)+.
EXAMPLE 219C 4-(1,8,8-trimethyl-3-azabicyclo(3.2.1)oct-3-yl)benzoic acid The desired product was prepared by substituting Example 219B for Example 119B in Example 119C. MS (DCI) m/e 274 (M+H)+.
EXAMPLE 220C 4-pyrrolidin-1-ylbenzoic acid The desired product was prepared by substituting Example 220B for Example 119B in Example 119C. MS (DCI) m/e 192 (M+H)+.
EXAMPLE 239C 4-(3,3-dimethylpiperidin-1-yl)benzoic acid The desired product was prepared by substituting Example 239B for Example 119B in Example 119C. MS (DCI) m/e 234 (M+H)+.
EXAMPLE 247C 4-(3,3-dimethylpyrrolidin-1-yl)benzoic acid The desired product was prepared by substituting Example 247B for Example 119B in Example 119C. MS (DCI) m/e 220 (M+H)+.
EXAMPLE 257C 4-(8-azaspiro(4.5)dec-8-yl)benzoic acid The desired product was prepared by substituting Example 257B for Example 119B in Example 119C. MS (DCI) m/e 260 (M+H)+.
EXAMPLE 258C 4-(3-azabicyclo(3.1.0)hex-3-yl)benzoic acid The desired product was prepared by substituting Example 258B for Example 119B in Example 119C. MS (DCI) m/e 204 (M+H)+.
EXAMPLE 285B 4-(6-methoxy-3,4-dihydroisoquinolin-2(1H)-yl)benzoic acid The desired product was prepared by subtituting Example 285A for Example 119B in Example 119C. MS (DCI) m/e 283 (M+H)+.
4-(3-phenylpyrrolidin-1-yl)benzoic acid The desired product was prepared by substituting Example 309B for Example 119B in Example 119C. MS (DCI) m/e 268 (M+H)+.
Example 120C 4-(2-azaspiro(4.4)non-2-yl)benzoic acid The desired product was prepared by substituting Example 120B for Example 119B in Example 119C. MS(DCI(+)) m/e 246 (M+H)+.
Example 123C 4-(4-ethyl-4-methylpiperidin-1-yl)benzoic acid The desired product was prepared by substituting Example 123B for Example 119B in Example 119C. MS(DCI(+)) m/e 248 (M+H)+.
Example 158E 4-(6-azaspiro(2.5)oct-6-yl)benzoic acid The desired product was prepared by substituting Example 158D for Example 119B in Example 119C. MS (DCI) m/e 232 (M+H)+.
Example 199B 4-(4-(2-(1,3-dioxan-2-yl)ethylidene)piperidin-1-yl)benzoic acid The desired product was prepared by substituting Example 199A for Example 119B in Example 119C. MS(DCI) m/e 318 (M+H)+.
Example 203B 4-(4-(2-(1,3-dioxan-2-yl)ethyl)piperidin-1-yl)benzoic acid The desired product was prepared by substituting Example 203A for Example 119B in Example 119C. MS(DCI) m/e 320 (M+H)+.
Example 219C 4-(1,8,8-trimethyl-3-azabicyclo(3.2.1)oct-3-yl)benzoic acid The desired product was prepared by substituting Example 219B for Example 119B in Example 119C. MS (DCI) m/e 274 (M+H)+.
Example 220C 4-pyrrolidin-1-ylbenzoic acid The desired product was prepared by substituting Example 220B for Example 119B in Example 119C. MS (DCI) m/e 192 (M+H)+.
Example 239C 4-(3,3-dimethylpiperidin-1-yl)benzoic acid The desired product was prepared by substituting Example 239B for Example 119B in Example 119C. MS (DCI) m/e 234 (M+H)+.
Example 247C 4-(3,3-dimethylpyrrolidin-1-yl)benzoic acid The desired product was prepared by substituting Example 247B for Example 119B in Example 119C. MS (DCI) m/e 220 (M+H)+.
Example 257C 4-(8-azaspiro(4.5)dec-8-yl)benzoic acid The desired product was prepared by substituting Example 257B for Example 119B in Example 119C. MS (DCI) m/e 260 (M+H)+.
Example 258C 4-(3-azabicyclo(3.1.0)hex-3-yl)benzoic acid The desired product was prepared by substituting Example 258B for Example 119B in Example 119C. MS (DCI) m/e 204 (M+H)+.
Example 285B 4-(6-methoxy-3,4-dihydroisoquinolin-2(1H)-yl)benzoic acid The desired product was prepared by subtituting Example 285A for Example 119B in Example 119C. MS (DCI) m/e 283 (M+H)+.
4-(1,4-dioxa-8-azaspiro(4.5)dec-8-yl)benzoic acid The desired product was prepared by substituting Example 158A for Example 119B in Example 119C. MS (DCI) m/e 264 (M+H)+.
4-methyl-1-(4-((((3-nitro-4-((2-(phenylthio)ethyl)amino)phenyl)sulfonyl)amino)carbonyl)phenyl)piperidine-4-carboxylic acid The desired product was prepared by substituting Example 532G for Example 119B in Example 119C. MS (ESI(+)) m/e 599.

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