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

Name: 13009-99-9|4-(Aminomethyl)benzenesulfonamide acetate|98%
Brand: Ambeed
SKU: A151118
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Quality Control of [ 13009-99-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 13009-99-9 ]

SDS Specification

Alternatived Products of [ 13009-99-9 ]

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 :

Calculated chemistry of [ 13009-99-9 ]

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 Å²

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 1~20

2
[ 13009-99-9 ]
[ 151072-00-3 ]
[ 1350538-24-7 ]

Yield	Reaction Conditions	Operation 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 mafenide acetate (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. <strong>[151072-00-3]5-N-(4-nitrobenzyloxycarbonyl)-2-thia-5-azabicyclo[2.2.1]hept-3-one</strong> (raw material 1) (1600 g, 5.19 mol) and mafenide acetate (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.

Reference： [1]Patent: US2013/79322,2013,A1 .Location in patent: Paragraph 0051; 0052
[2]Patent: US2013/90325,2013,A1 .Location in patent: Paragraph 0058; 0059; 0060

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 ]

Reference： [1]Patent: US2013/79322,2013,A1

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 ]

Reference： [1]Patent: US2013/79322,2013,A1

5
[ 13009-99-9 ]
[ 1312953-83-5 ]

Reference： [1]Patent: US2013/90325,2013,A1

6
[ 13009-99-9 ]
[ 1350538-25-8 ]

Reference： [1]Patent: US2013/90325,2013,A1

7
[ 1181816-12-5 ]
[ 13009-99-9 ]
tert-butyl 6-(4-sulfamoylbenzylamino)-2-azaspiro[3.3]heptane-2-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation 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.

Reference： [1]Patent: WO2022/91048,2022,A1 .Location in patent: Paragraph 722

8
[ 13009-99-9 ]
4-((2-azaspiro[3.3]heptan-6-ylamino)methyl)benzenesulfonamide 2,2,2-trifluoroacetate [ No CAS ]

Reference： [1]Patent: WO2022/91048,2022,A1

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 ]

Reference： [1]Patent: WO2022/91048,2022,A1

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 ]

Reference： [1]Patent: WO2022/91048,2022,A1

11
[ 104-88-1 ]
[ 13009-99-9 ]
[ 244277-46-1 ]
[ 2824953-67-3 ]