Name: RESATORVID
SKU: 243984-11-4

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Basic Information

Molecular Structure:
CAS No.:	243984-11-4
Name:	RESATORVID

Formula:	C₁₅H₁₇ClFNO₄S
Molecular Weight:	361.822
Synonyms:	Resatorvid;(6R)-6-[[(2-Chloro-4-fluorophenyl)amino]sulfonyl]-1-cyclohexene-1-carboxylic acid ethyl ester;
Density:	1.39 g/cm³
Melting Point:	68-69 °C
Boiling Point:	461.958 °C at 760 mmHg
Flash Point:	233.184 °C
PSA:	80.85000
LogP:	4.41660

Synthetic route

: 890155-18-7
(6R)-6-[N-(2-chloro-4-fluorophenyl)sulfamoyl]cyclohex-1-ene-1-carboxylic acid

: 64-17-5
ethanol

: 243984-11-4
ethyl (6R)-6-[N-(2-chloro-4-fluorophenyl) sulfamoyl] cyclohex-1-ene-1-carboxylate

Conditions

Conditions	Yield
With sulfuric acid for 19h; Heating;	72%

: 415679-88-8
ethyl (6R)-6-{[[(2S)-2-(acetyloxy)-2-phenylacetyl]-(2-chloro-4-fluorophenyl)amino]sulfonyl}cyclohex-1-ene-1-carboxylate

A: 243984-11-4
ethyl (6R)-6-[N-(2-chloro-4-fluorophenyl) sulfamoyl] cyclohex-1-ene-1-carboxylate

B: acetic acid (2-chloro-4-fluoro-phenylcarbamoyl)-phenyl-methyl ester

Conditions

Conditions	Yield
With sodium hydroxide In tetrahydrofuran at 0℃; for 2h;	A 68% B n/a

: 890155-23-4
acetoxymethyl (6R)-6-[N-(2-chloro-4-fluorophenyl)sulfamoyl]cyclohex-1-ene-1-carboxylate

: 64-17-5
ethanol

: 243984-11-4
ethyl (6R)-6-[N-(2-chloro-4-fluorophenyl) sulfamoyl] cyclohex-1-ene-1-carboxylate

Conditions

Conditions	Yield
With sulfuric acid for 25h; Heating;	65%

: 890155-19-8
(1'S)-1'phenylethyl (6R)-6-[N-(2-chloro-4-fluorophenyl)sulfamoyl]cyclohex-1-ene-1-carboxylate

: 64-17-5
ethanol

: 243984-11-4
ethyl (6R)-6-[N-(2-chloro-4-fluorophenyl) sulfamoyl] cyclohex-1-ene-1-carboxylate

Conditions

Conditions	Yield
With sulfuric acid for 26h; Heating;	37%

: 243983-70-2
ethyl (6RS)-6-[N-(2-chloro-4-fluorophenyl)sulfamoyl]cyclohex-1-ene-1-carboxylate

A: 243984-11-4
ethyl (6R)-6-[N-(2-chloro-4-fluorophenyl) sulfamoyl] cyclohex-1-ene-1-carboxylate

B: ethyl (6S)-6-[N-(2-chloro-4-fluoro-phenyl)sulfamoyl]cyclohex-1-ene-1-carboxylate

Conditions

Conditions	Yield
HPLC-CHIRALPAK AD;	A 634 mg B 681 mg

: ethyl (6R)-6-({(2-chloro-4-fluoro-phenyl)-[(2R)-4-methoxy-2-methyl-4-oxobutanoyl]amino}sulfonyl)cyclohex-1-ene-1-carboxylate

A: 243984-11-4
ethyl (6R)-6-[N-(2-chloro-4-fluorophenyl) sulfamoyl] cyclohex-1-ene-1-carboxylate

B: ethyl (6S)-6-[N-(2-chloro-4-fluoro-phenyl)sulfamoyl]cyclohex-1-ene-1-carboxylate

Conditions

Conditions	Yield
With sodium hydroxide In tetrahydrofuran at 0℃; for 2h; Title compound not separated from byproducts.;

: 243984-26-1
ethyl 2-(chlorosulfonyl)cyclohex-1-ene-1-carboxylate

: 243984-11-4
ethyl (6R)-6-[N-(2-chloro-4-fluorophenyl) sulfamoyl] cyclohex-1-ene-1-carboxylate

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 78 percent / Et3N / ethyl acetate 2: 634 mg / HPLC-CHIRALPAK AD View Scheme

: 243984-25-0
2-(ethoxycarbonyl)cyclohex-1-ene-1-sulfonic acid

: 243984-11-4
ethyl (6R)-6-[N-(2-chloro-4-fluorophenyl) sulfamoyl] cyclohex-1-ene-1-carboxylate

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: SOCl2 / 14 h / Heating 2: 78 percent / Et3N / ethyl acetate 3: 634 mg / HPLC-CHIRALPAK AD View Scheme

: 340722-43-2
(6RS)-6-[N-(2-chloro-4-fluorophenyl)sulfamoyl]cyclohex-1-ene-1-carboxylic acid

: 243984-11-4
ethyl (6R)-6-[N-(2-chloro-4-fluorophenyl) sulfamoyl] cyclohex-1-ene-1-carboxylate

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 72 percent / Cs2CO3; tetrabutylammonium iodide / acetonitrile / 2.5 h / 52 - 55 °C 2: Lipase PS-D / acetone; H2O / 17.5 h / 28 °C 3: 72 percent / H2SO4 / 19 h / Heating View Scheme
Multi-step reaction with 3 steps 1: 72 percent / Cs2CO3; tetrabutylammonium iodide / acetonitrile / 2.5 h / 52 - 55 °C 2: 48 percent / Lipase PS-D / acetone; H2O / 17.5 h / 28 °C 3: 65 percent / H2SO4 / 25 h / Heating View Scheme
Multi-step reaction with 3 steps 1: 32 percent / diethyl azodicarboxylate; triphenylphosphine / tetrahydrofuran / 7 h 2: 84 percent / H2; AcOH / Pd/C / 2 h / atmospheric pressure 3: 72 percent / H2SO4 / 19 h / Heating View Scheme
Multi-step reaction with 2 steps 1: 32 percent / diethyl azodicarboxylate; triphenylphosphine / tetrahydrofuran / 6 h 2: 37 percent / H2SO4 / 26 h / Heating View Scheme

: 243983-70-2
ethyl (6RS)-6-[N-(2-chloro-4-fluorophenyl)sulfamoyl]cyclohex-1-ene-1-carboxylate

: 243984-11-4
ethyl (6R)-6-[N-(2-chloro-4-fluorophenyl) sulfamoyl] cyclohex-1-ene-1-carboxylate

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: 74 percent / Ba(OH)2*8H2O / acetonitrile / 1 h / 60 °C 2: 72 percent / Cs2CO3; tetrabutylammonium iodide / acetonitrile / 2.5 h / 52 - 55 °C 3: Lipase PS-D / acetone; H2O / 17.5 h / 28 °C 4: 72 percent / H2SO4 / 19 h / Heating View Scheme
Multi-step reaction with 4 steps 1: 74 percent / Ba(OH)2*8H2O / acetonitrile / 1 h / 60 °C 2: 72 percent / Cs2CO3; tetrabutylammonium iodide / acetonitrile / 2.5 h / 52 - 55 °C 3: 48 percent / Lipase PS-D / acetone; H2O / 17.5 h / 28 °C 4: 65 percent / H2SO4 / 25 h / Heating View Scheme
Multi-step reaction with 4 steps 1: 74 percent / Ba(OH)2*8H2O / acetonitrile / 1 h / 60 °C 2: 32 percent / diethyl azodicarboxylate; triphenylphosphine / tetrahydrofuran / 7 h 3: 84 percent / H2; AcOH / Pd/C / 2 h / atmospheric pressure 4: 72 percent / H2SO4 / 19 h / Heating View Scheme
Multi-step reaction with 3 steps 1: 74 percent / Ba(OH)2*8H2O / acetonitrile / 1 h / 60 °C 2: 32 percent / diethyl azodicarboxylate; triphenylphosphine / tetrahydrofuran / 6 h 3: 37 percent / H2SO4 / 26 h / Heating View Scheme

Raw Materials

54928-91-5

243983-70-2

1655-07-8

64-17-5

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Specification

The Resatorvid, with the CAS registry number 243984-11-4, is also known as UNII-H2MZ648C31. This chemical's molecular formula is C₁₅H₁₇ClFNO₄S. Its IUPAC name is called ethyl (6R)-6-[(2-chloro-4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylate.

Physical properties of Resatorvid: (1)ACD/LogP: 3.02; (2)#H bond acceptors: 5; (3)#H bond donors: 1; (4)#Freely Rotating Bonds: 5; (5)Index of Refraction: 1.574; (6)Molar Refractivity: 85.313 cm³; (7)Molar Volume: 258.623 cm³; (8)Surface Tension: 52.008 dyne/cm; (9)Density: 1.399 g/cm³; (10)Flash Point: 233.184 °C; (11)Enthalpy of Vaporization: 72.292 kJ/mol; (12)Boiling Point: 461.958 °C at 760 mmHg; (13)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCOC(=O)C1=CCCCC1S(=O)(=O)NC2=C(C=C(C=C2)F)Cl
(2)Isomeric SMILES: CCOC(=O)C1=CCCC[C@H]1S(=O)(=O)NC2=C(C=C(C=C2)F)Cl
(3)InChI: InChI=1S/C15H17ClFNO4S/c1-2-22-15(19)11-5-3-4-6-14(11)23(20,21)18-13-8-7-10(17)9-12(13)16/h5,7-9,14,18H,2-4,6H2,1H3/t14-/m1/s1
(4)InChIKey: LEEIJTHMHDMWLJ-CQSZACIVSA-N

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Specification