[ CAS No. 1532593-30-8 ] {[proInfo.proName]}

Name: 1532593-30-8|N-(Benzo[d]thiazol-2-yl)-4-((2-hydroxy-3-methoxybenzyl)amino)benzenesulfonamide|98%
Brand: Ambeed
SKU: A764546
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Quality Control of [ 1532593-30-8 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1532593-30-8 ]

SDS Specification

Alternatived Products of [ 1532593-30-8 ]

Product Details of [ 1532593-30-8 ]

CAS No. :	1532593-30-8	MDL No. :	MFCD28167822
Formula :	C₂₁H₁₉N₃O₄S₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OWHBVKBNNRYMIN-UHFFFAOYSA-N
M.W :	441.52	Pubchem ID :	70701426
Synonyms :		Chemical Name :	N-(Benzo[d]thiazol-2-yl)-4-((2-hydroxy-3-methoxybenzyl)amino)benzenesulfonamide

Calculated chemistry of [ 1532593-30-8 ]

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.1
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	119.04
TPSA :	137.17 Å²

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.61
Log Po/w (XLOGP3) :	4.33
Log Po/w (WLOGP) :	4.97
Log Po/w (MLOGP) :	1.68
Log Po/w (SILICOS-IT) :	3.35
Consensus Log Po/w :	3.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.36
Solubility :	0.00192 mg/ml ; 0.00000435 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.93
Solubility :	0.0000525 mg/ml ; 0.000000119 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.87
Solubility :	0.0000059 mg/ml ; 0.0000000134 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.25

Safety of [ 1532593-30-8 ]

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

Application In Synthesis of [ 1532593-30-8 ]

* 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 [ 1532593-30-8 ]

[ 1532593-30-8 ] Synthesis Path-Downstream 1~13

1
[ 63-74-1 ]
[ 1532593-30-8 ]

Reference： [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 495 - 506

2
[ 58757-65-6 ]
[ 1532593-30-8 ]

Reference： [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 495 - 506

3
[ 2516-40-7 ]
[ 1041600-42-3 ]
[ 1532593-30-8 ]

Reference： [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 495 - 506

4
[ 148-53-8 ]
[ 1532593-30-8 ]

Reference： [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 495 - 506

5
[ 136-95-8 ]
[ 1532593-30-8 ]

Reference： [1]Patent: WO2015/54662,2015,A1
[2]Patent: CN109694395,2019,A

6
[ 98-74-8 ]
[ 1532593-30-8 ]

Reference： [1]Patent: WO2015/54662,2015,A1
[2]Patent: CN109694395,2019,A

7
[ 6138-01-8 ]
[ 148-53-8 ]
[ 1532593-30-8 ]

Yield	Reaction Conditions	Operation in experiment
		7V-(benzo[d]thiazol-2-yl)-4-((2-hydroxy-3- methoxybenzyl)amino)benzenesulfonamide (Step VII, representative example) (35, ML355): 4- amino-N-(benzo[d]thiazol-2-yl)benzenesulfonamide (0.10 g, 0.33 mmol), 2-hydroxy-3- methoxybenzaldehyde (0.075 g, 0.491 mmol) were heated in EtOH (1.5 mL) at 90 C for 18 h. The reaction mixture was allowed to cool to room temperature before the addition of NaB (0.04 g, 0.98 mmol), and stirred for an additional 6 h. After this time, the reaction mixture was quenched with methanol and water then stirred for 20 min, the solids were filtered through celite, the filtrate collected, and concentrated under reduced pressure to provide a yellow solid. The crude material was purified using a prep-HPLC (gradient 10-100%) acetonitrile w/ 0.1 %> TFA in water w/ 0.1 %> TFA) to give the desired product. 1H NMR (400 MHz, DMSO-d6) delta 12.86 (s, 1H), 8.73 (d, J= 0.5 Hz, 1H), 7.75 (ddd, J= 0.6, 1.2, and 7.9 Hz, 1H), 7.54-7.46 (m, 2H), 7.40-7.31 (m, 1H), 7.28-7.16 (m, 2H), 6.93-6.79 (m, 2H), 6.78-6.55 (m, 4H), 4.23 (d, J= 5.8 Hz, 2H) and 3.78 (s, 3H); 13C NMR (DMSO- e) delta ppm 152.4, 147.7, 144.3, 128.2, 125.7, 122.9, 120.4, 119.0, 111.4, 110.9, 56.2 and 40.6; LC-MS retention time (Method 1): 2.260 min; HRMS: m/z (M+H)+ = (Calculated for C21H19N3O4S2, 441.0817) found 441.0819.
		Compound 4 (0.10 g, 0.33 mmol) and 2-hydroxy-3-methoxybenzaldehyde (0.075 g, 0.491 mmol) were heated and refluxed in 1.5 ml of ethanol for 18 hours.After cooling to room temperature, sodium borohydride (0.04 g, 0.98 mmol) was added and stirring was continued for 6 h then quenched with 1 ml of methanol and 1 ml of water and stirring was continued for 20 min. The filtrate was concentrated to dryness and purified by preparative HPLC to give Compound 5.

Reference： [1]Patent: WO2015/54662,2015,A1 .Location in patent: Paragraph 0195
[2]Patent: CN109694395,2019,A .Location in patent: Paragraph 0075-0077

8
[ 1532593-30-8 ]
C₂₇H₂₇N₃O₁₀S₂ [ No CAS ]