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5-Acetonyl-2-methoxybenzene sulfonamide
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Name

5-Acetonyl-2-methoxybenzene sulfonamide

 EINECS 601-411-3
CAS No. 116091-63-5 Density 1.288 g/cm3
PSA 94.84000 LogP 2.25520
Solubility N/A Melting Point 194-197 °C
Formula C10H13NO4S Boiling Point 444.618 °C at 760 mmHg
Molecular Weight 243.284 Flash Point 222.697 °C
Transport Information N/A Appearance Yellow crystalline powder
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 116091-63-5 (5-Acetonyl-2-methoxybenzene sulfonamide) Hazard Symbols N/A
Synonyms

2-Methoxy-5-(2-oxopropyl)benzenesulfonamide;5-(2-Oxypropyl)-2-Methoxy Benzene Sulphonamide;

Article Data 8

5-Acetonyl-2-methoxybenzene sulfonamide Synthetic route

80223-79-6

2-methoxy-5-(2-oxopropyl)benzenesulfonyl chloride

116091-63-5

2-methoxy-5-(2-oxopropyl)benzenesulfonamide

Conditions
ConditionsYield
With ammonia In tetrahydrofuran; water74%
With ammonium hydroxide In tetrahydrofuran for 2h; Ambient temperature; Yield given;
With ammonia In tetrahydrofuran; water at 20℃;
With ammonia; triethylamine In dichloromethane at 0 - 20℃; for 5h;
With ammonium hydroxide In ethyl acetate at -5 - 20℃; for 2h;63 g
122-84-9

4-methoxybenzyl methyl ketone

116091-63-5

2-methoxy-5-(2-oxopropyl)benzenesulfonamide

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 11.4 g / ClSO3H / 2 h / Ambient temperature
2: conc. aq. NH4OH / tetrahydrofuran / 2 h / Ambient temperature
View Scheme
Stage #1: 4-methoxybenzyl methyl ketone With chlorosulfonic acid at -5 - 15℃; for 4h;
Stage #2: With ammonia In tetrahydrofuran at 8 - 25℃; for 15h; pH=8.8 - 9.8;
With chlorosulfonic acid; ammonium hydroxide In water; ethyl acetate
Multi-step reaction with 2 steps
1: chlorosulfonic acid / 2 h / 0 - 20 °C
2: ammonia; triethylamine / dichloromethane / 5 h / 0 - 20 °C
View Scheme
Multi-step reaction with 2 steps
1: chlorosulfonic acid / 2 h / -15 - 20 °C
2: ammonium hydroxide / ethyl acetate / 2 h / -5 - 20 °C
View Scheme

C10H12O5S

116091-63-5

2-methoxy-5-(2-oxopropyl)benzenesulfonamide

Conditions
ConditionsYield
With ammonia In tetrahydrofuran at 8 - 40℃; for 15h; pH=~ 8.8 - 9.8;
116091-63-5

2-methoxy-5-(2-oxopropyl)benzenesulfonamide

91-00-9

Benzhydrylamine

5-(2-(benzhydrylamino)propyl)-2-ethylbenzenesulfonamide

Conditions
ConditionsYield
With titanium(IV) isopropylate; bis(1,5-cyclooctadiene)diiridium(I) dichloride; C27H34NO2P; hydrogen; trifluoroacetic acid In dichloromethane at 20℃; under 45603.1 Torr; Autoclave; Molecular sieve; enantioselective reaction;91%
3886-69-9

(R)-1-phenyl-ethyl-amine

116091-63-5

2-methoxy-5-(2-oxopropyl)benzenesulfonamide

116091-64-6

5-[[(2R)-2-[(1R)-N-(1-methylbenzyl)]amino]propyl]-2-methoxybenzenesulfonamide hydrochloride

Conditions
ConditionsYield
Stage #1: (R)-1-phenyl-ethyl-amine; 2-methoxy-5-(2-oxopropyl)benzenesulfonamide With sodium tris(acetoxy)borohydride; acetic acid In dichloromethane at 30 - 35℃; for 16h;
Stage #2: With hydrogenchloride In water for 0.5h;		71.7%
Stage #1: (R)-1-phenyl-ethyl-amine; 2-methoxy-5-(2-oxopropyl)benzenesulfonamide With hydrogen; platinum(IV) oxide In methanol under 760.051 Torr; for 20h;
Stage #2: With hydrogenchloride In ethanol		53%
With hydrogen; nickel In methanol at 50℃; under 2625.26 - 4125.41 Torr;
With hydrogen; nickel In methanol at 50℃; under 2625.26 - 4125.41 Torr;
116091-63-5

2-methoxy-5-(2-oxopropyl)benzenesulfonamide

100-46-9

benzylamine

671817-79-1

5-[2-(N-benzyl-amino)-propyl]-2-methoxy-benzenesulphonamide hydrochloride

Conditions
ConditionsYield
Stage #1: 2-methoxy-5-(2-oxopropyl)benzenesulfonamide; benzylamine In methanol for 2h; Heating / reflux;
Stage #2: With sodium hydroxide; sodium tetrahydroborate In methanol at 35 - 40℃; for 2h;
Stage #3: With hydrogenchloride In ethanol pH=1;		55.2%
116091-63-5

2-methoxy-5-(2-oxopropyl)benzenesulfonamide

112244-38-9

(+/-)-5-(2-aminopropyl)-2-methoxybenzenesulfonamide

Conditions
ConditionsYield
With ammonium acetate; sodium cyanoborohydride In methanol at 20℃; for 15h;35%
1836-62-0

2-(2-methoxy-phenoxy)-ethylamine

116091-63-5

2-methoxy-5-(2-oxopropyl)benzenesulfonamide

2-Methoxy-5-{2-[(E)-2-(2-methoxy-phenoxy)-ethylimino]-propyl}-benzenesulfonamide

Conditions
ConditionsYield
In methanol for 1h; Heating;
120352-00-3

2-(5-fluoro-2-methoxy-phenoxy)ethylamine

116091-63-5

2-methoxy-5-(2-oxopropyl)benzenesulfonamide

5-{2-[(E)-2-(5-Fluoro-2-methoxy-phenoxy)-ethylimino]-propyl}-2-methoxy-benzenesulfonamide

Conditions
ConditionsYield
In methanol for 1h; Heating;

2-(5-Chloro-2-methoxy-phenoxy)-ethylamine

116091-63-5

2-methoxy-5-(2-oxopropyl)benzenesulfonamide

5-{2-[(E)-2-(5-Chloro-2-methoxy-phenoxy)-ethylimino]-propyl}-2-methoxy-benzenesulfonamide

Conditions
ConditionsYield
In methanol for 1h; Heating;

5-Acetonyl-2-methoxybenzene sulfonamide Specification

The Benzenesulfonamide,2-methoxy-5-(2-oxopropyl)- is an organic compound with the formula C10H13NO4S. The systematic name of this chemical is 2-methoxy-5-(2-oxopropyl)benzenesulfonamide. With the CAS registry number 116091-63-5, it is also named as 5-Acetonyl-2-methoxybenzene sulfonamide. The product's categories are API intermediates; (intermediate of tamsulosin). It is yellow crystalline powder which is used as pharmaceutical intermediate.

The other characteristics of this product can be summarized as: (1)ACD/LogP: -0.17; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 12; (6)ACD/KOC (pH 7.4): 12; (7)#H bond acceptors: 5; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 94.84 Å2; (11)Index of Refraction: 1.543; (12)Molar Refractivity: 59.558 cm3; (13)Molar Volume: 188.828 cm3; (14)Polarizability: 23.61×10-24 cm3; (15)Surface Tension: 47.304 dyne/cm; (16)Density: 1.288 g/cm3; (17)Flash Point: 222.697 °C; (18)Enthalpy of Vaporization: 70.247 kJ/mol; (19)Boiling Point: 444.618 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C 

People can use the following data to convert to the molecule structure.
1. SMILES:COc1ccc(cc1S(N)(=O)=O)CC(C)=O
2. InChI:InChI=1/C10H13NO4S/c1-7(12)5-8-3-4-9(15-2)10(6-8)16(11,13)14/h3-4,6H,5H2,1-2H3,(H2,11,13,14) 
3. InChIKey:MQQJFLHZXQRKKJ-UHFFFAOYAZ

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