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[ CAS No. 13009-99-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 13009-99-9
Chemical Structure| 13009-99-9
Structure of 13009-99-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 13009-99-9 ]

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Product Details of [ 13009-99-9 ]

CAS No. :13009-99-9 MDL No. :MFCD00072089
Formula : C9H14N2O4S Boiling Point : -
Linear Structure Formula :- InChI Key :UILOTUUZKGTYFQ-UHFFFAOYSA-N
M.W : 246.28 Pubchem ID :25590
Synonyms :
Chemical Name :4-(Aminomethyl)benzenesulfonamide acetate

Calculated chemistry of [ 13009-99-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 2
Num. H-bond acceptors : 6.0
Num. H-bond donors : 3.0
Molar Refractivity : 58.61
TPSA : 131.86 ?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) : -10.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.01
Log Po/w (XLOGP3) : -3.18
Log Po/w (WLOGP) : 0.81
Log Po/w (MLOGP) : -0.48
Log Po/w (SILICOS-IT) : -0.43
Consensus Log Po/w : -0.45

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.49
Solubility : 763.0 mg/ml ; 3.1 mol/l
Class : Highly soluble
Log S (Ali) : 0.98
Solubility : 2350.0 mg/ml ; 9.54 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -2.01
Solubility : 2.41 mg/ml ; 0.00977 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 13009-99-9 ]

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 [ 13009-99-9 ]

* 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 [ 13009-99-9 ]

[ 13009-99-9 ] Synthesis Path-Downstream   1~10

  • 2
  • [ 13009-99-9 ]
  • [ 151072-00-3 ]
  • [ 1350538-24-7 ]
YieldReaction ConditionsOperation in experiment
With triethylamine; In acetonitrile; at 40℃;Inert atmosphere; (1) preparative example of (2S,4S)-2-[(4-aminosulfonylphen-1-yl)iminomethylformyl]-4-thiol-1-(p-nitrobenzyloxycarbonyl)pyrrolidine (intermediate 1) 5-N-(4-nitrobenzyloxycarbonyl)-2-thia-5-azabicyclo[2.2.1]hept-3 -one (raw material 1) (1600 g, 5.19 mol) and <strong>[13009-99-9]mafenide acetate</strong> (raw material 2) (1219.2 g, 4.95 mol) were dissolved in acetonitrile, and the solution was warmed to 40 C. Triethylamine was added dropwise under nitrogen protection, and the reaction mixture was stirred to precipitate, filtered to obtain intermediate 1.
With triethylamine; In acetonitrile; at 40℃;Inert atmosphere; Large scale; Intermediate 1 is (2S,4S)-2-[(4-aminosulfonylphen-1-yl)iminomethylformyl]-4-thiol-1-(p-nit robenzyloxycarbonyl)pyrrolidine. 5-N-(4-nitrobenzyloxycarbonyl)-2-thia-5-azabicyclo[2.2.1]hept-3-one (raw material 1) (1600 g, 5.19 mol) and <strong>[13009-99-9]mafenide acetate</strong> (raw material 2) (1219.2 g, 4.95 mol) were dissolved in acetonitrile, and the solution was warmed to 40 C. Triethylamine was added dropwise under nitrogen protection, and the reaction mixture was stirred to precipitate, filtered to obtain intermediate 1.
  • 3
  • [ 13009-99-9 ]
  • (4R,5S,6S)-3-[[(3S,5S)-N-(4-nitrobenzyloxycarbonyl)-5-[(4-aminosulfonylphen-1-yl)methyl]carbamoyl]-3-pyrrolidinyl]thio-6-[(R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid(4-nitrobenzyl) methyl ester [ No CAS ]
  • 4
  • [ 13009-99-9 ]
  • [(4R,5S,6S)-3-[(3S,5S)-5-[(4-aminosulfonylphen-1-yl)methyl]carbamoyl]-3-pyrrolidinyl]thio-6-[(R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo [3.2.0]hept-2-ene-2-carboxylic acid [ No CAS ]
  • 5
  • [ 13009-99-9 ]
  • [ 1312953-83-5 ]
  • 6
  • [ 13009-99-9 ]
  • [ 1350538-25-8 ]
  • 7
  • [ 1181816-12-5 ]
  • [ 13009-99-9 ]
  • tert-butyl 6-(4-sulfamoylbenzylamino)-2-azaspiro[3.3]heptane-2-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
To a stirred solution of tert-butyl 6-oxo-2- azaspiro[3.3]heptane-2-carboxylate (200 mg, 0.946 mmol, 1 eq) in methanol (5 ml) was added 4-(aminomethyl)benzenesulfonamide acetate (282 mg, 1.13 mmol, 1.2 eq) and the reaction mixture was stirred at RT for overnight. To the reaction mixture, NaBH4 (54 mg, 1.41 mmol, 1.5 eq) was added at 0oC and then resultant reaction mixture was allowed to stir at 0oC for 1h. Progress of reaction was monitored by TLC. After completion, reaction mixture was concentrated under reduced pressure to get residue which was diluted with water (50 mL) and extracted with dichloromethane (2 × 50 mL). Combined organic layer was dried over anhydrous sodium sulfate. Removal of solvent under reduced pressure to afford tert- butyl 6-(4-sulfamoylbenzylamino)-2-azaspiro[3.3]heptane-2-carboxylate (310 mg, 85.87%) which was used in the next step without purification.
  • 8
  • [ 13009-99-9 ]
  • 4-((2-azaspiro[3.3]heptan-6-ylamino)methyl)benzenesulfonamide 2,2,2-trifluoroacetate [ No CAS ]
  • 9
  • [ 13009-99-9 ]
  • 4-(((2-(7-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl)amino)methyl)benzenesulfonamide [ No CAS ]
  • 10
  • [ 13009-99-9 ]
  • 4-(((2-(7-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl)(methyl)amino)methyl)benzenesulfonamide [ No CAS ]
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