CAS No.115256-11-6,Dofetilide Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	115256-11-6
Name:	Dofetilide
Article Data:	6

Formula:	C₁₉H₂₇N₃O₅S₂
Molecular Weight:	441.572
Synonyms:	Dofetilida;Tikosyn;UK 68798;Dofetilidum;Tikosyn;UK 68,798;UNII-R4Z9X1N2ND;beta-((p-Methanesulfonamidophenethyl)methylamino)methanesulfono-p-phenetidide;CHEBI:4681;
EINECS:	638-817-5
Density:	1.344 g/cm³
Melting Point:	147-149 °C
Boiling Point:	614.1 °C at 760 mmHg
Flash Point:	325.2 °C
Appearance:	white crystalline solid
Hazard Symbols:	T,N
Risk Codes:	61-48/22-51
Safety:	53-22-36-57
PSA:	121.57000
LogP:	4.29050

Synthetic route

: 124-63-0
methanesulfonyl chloride

: 115256-12-7
1-(4-methanesulphonamidophenoxy)-2-[N-methyl-N-(4-aminophenethyl)amino]ethane

: 115256-11-6
dofetilide

Conditions

Conditions	Yield
With triethylamine In dichloromethane at 0℃; Mesylation;	92.3%

: 3144-09-0
methanesulfonamide

: 1197186-15-4
N-(4-chlorophenethyl)-2-(4-chlorophenoxy)-N-methylethanamine

: 115256-11-6
dofetilide

Conditions

Conditions	Yield
With bis(η3-allyl-μ-chloropalladium(II)); potassium carbonate; tert-butyl XPhos In 2-methyltetrahydrofuran at 80℃; Inert atmosphere;	91%

: 115256-13-8
1-(4-aminophenoxy)-2-[N-(4-aminophenethyl)-N-methylamino]ethane

: 7143-01-3
Methanesulfonic anhydride

: 115256-11-6
dofetilide

Conditions

Conditions	Yield
In dichloromethane Ambient temperature;	51%

: 69447-84-3
p-nitrophenethylamine hydrobromide

: 115256-11-6
dofetilide

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: 81.5 percent / K2CO3 / acetonitrile / Heating 2: 87.2 percent / HCO2H / Heating 3: 75 percent / Fe; HCl / ethanol / Heating 4: 92.3 percent / Et3N / CH2Cl2 / 0 °C View Scheme

: N-[4-(2-bromoethoxy)-phenyl]-methansulfonamide

: 115256-11-6
dofetilide

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: 81.5 percent / K2CO3 / acetonitrile / Heating 2: 87.2 percent / HCO2H / Heating 3: 75 percent / Fe; HCl / ethanol / Heating 4: 92.3 percent / Et3N / CH2Cl2 / 0 °C View Scheme

: 115256-44-5
1-(4-methanesulphonamidophenoxy)-2-[N-methyl-N-(4-nitrophenethyl)amino]ethane

: 115256-11-6
dofetilide

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 75 percent / Fe; HCl / ethanol / Heating 2: 92.3 percent / Et3N / CH2Cl2 / 0 °C View Scheme

: 767618-90-6
N-(4-{2-[2-(4-nitro-phenyl)-ethylamino]-ethoxy}-phenyl)-methanesulfonamide

: 115256-11-6
dofetilide

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 87.2 percent / HCO2H / Heating 2: 75 percent / Fe; HCl / ethanol / Heating 3: 92.3 percent / Et3N / CH2Cl2 / 0 °C View Scheme

: 3383-72-0
1-(2-chloroethoxy)-4-nitrobenzene

: 115256-11-6
dofetilide

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 64 percent / K2CO3, NaI / acetonitrile / 72 h / Heating 2: 72 percent / H2 / Raney nickel / ethanol / 16 h / 2280 Torr / Ambient temperature 3: 51 percent / CH2Cl2 / Ambient temperature View Scheme

: 85176-37-0
N-methyl-N-[2-(4-nitro-phenyl)-ethyl]-amine

: 115256-11-6
dofetilide

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 64 percent / K2CO3, NaI / acetonitrile / 72 h / Heating 2: 72 percent / H2 / Raney nickel / ethanol / 16 h / 2280 Torr / Ambient temperature 3: 51 percent / CH2Cl2 / Ambient temperature View Scheme

: 115287-37-1
1-(4-nitrophenoxy)-2-ethane

: 115256-11-6
dofetilide

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 72 percent / H2 / Raney nickel / ethanol / 16 h / 2280 Torr / Ambient temperature 2: 51 percent / CH2Cl2 / Ambient temperature View Scheme

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Specification

The Methanesulfonamide,N-[4-[2-[methyl[2-[4-[(methylsulfonyl)amino]phenoxy]ethyl]amino]ethyl]phenyl]- with CAS registry number of 115256-11-6 is also known as Dofetilidum. The IUPAC name is N-[4-[2-[2-[4-(Methanesulfonamido)phenoxy]ethyl-methylamino]ethyl]phenyl]methanesulfonamide. It belongs to product categories of Active Pharmaceutical Ingredients; Medicine intermediate; Antiarrhythmic; Intermediates & Fine Chemicals; Pharmaceuticals; Sulfur & Selenium Compounds. In addition, the formula is C₁₉H₂₇N₃O₅S₂ and the molecular weight is 441.56. This chemical is a white crystalline solid.

Physical properties about Methanesulfonamide,N-[4-[2-[methyl[2-[4-[(methylsulfonyl)amino]phenoxy]ethyl]amino]ethyl]phenyl]- are: (1)ACD/LogP: 1.56; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.03; (4)ACD/LogD (pH 7.4): 0.65; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1.11; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 20.6; (9)#H bond acceptors: 8; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 103.99Å²; (13)Index of Refraction: 1.613; (14)Molar Refractivity: 114.42 cm³; (15)Molar Volume: 328.3 cm³; (16)Polarizability: 45.36×10^-24cm³; (17)Surface Tension: 57.6 dyne/cm; (18)Density: 1.344 g/cm³; (19)Flash Point: 325.2 °C; (20)Enthalpy of Vaporization: 91.13 kJ/mol; (21)Boiling Point: 614.1 °C at 760 mmHg; (22)Vapour Pressure: 5.13E-15 mmHg at 25 °C.

Preparation of Methanesulfonamide,N-[4-[2-[methyl[2-[4-[(methylsulfonyl)amino]phenoxy]ethyl]amino]ethyl]phenyl]-: it is prepared by reaction of N-methyl-4-nitrophenyl ethylamine with 2-[4-nitrophenyloxy] B bromide. The reaction needs reagents potash, sodium iodide and solvent acetonitrile. Firstly, the reaction mixture is stirred and concentrated to dryness. Secondly, the compound is dissolved in ethanol and reacts with Raney nickel. Then it is filtrated and the filtrate is concentrated to dryness. At last, the compound reacts with methanesulfonic anhydride with solvent dichloromethane. The mixture is stirred to obtained the product.

Uses of Methanesulfonamide,N-[4-[2-[methyl[2-[4-[(methylsulfonyl)amino]phenoxy]ethyl]amino]ethyl]phenyl]-: it is used as a specific antiarrhythmic drugs, which is used to cure and prevent atrial arrhythmias, such as atrial fibrillation, atrial flutter and paroxysmal supraventricular tachycardia, and also can prevent the occurrence of ventricular tachycardia.

You can still convert the following datas into molecular structure:
1. SMILES: O=S(=O)(Nc1ccc(cc1)CCN(CCOc2ccc(cc2)NS(=O)(=O)C)C)C
2. InChI: InChI=1/C19H27N3O5S2/c1-22(13-12-16-4-6-17(7-5-16)20-28(2,23)24)14-15-27-19-10-8-18(9-11-19)21-29(3,25)26/h4-11,20-21H,12-15H2,1-3H3
3. InChIKey: IXTMWRCNAAVVAI-UHFFFAOYAP
4. Std. InChI: InChI=1S/C19H27N3O5S2/c1-22(13-12-16-4-6-17(7-5-16)20-28(2,23)24)14-15-27-19-10-8-18(9-11-19)21-29(3,25)26/h4-11,20-21H,12-15H2,1-3H3
5. Std. InChIKey: IXTMWRCNAAVVAI-UHFFFAOYSA-N