ethyl 4-[(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperazine-1-carboxylate

C18H25FN2O6S2 — CID 20996493

IUPACethyl 4-[(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN([C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(F)c(C)c2)CC1
InChIInChI=1S/C18H25FN2O6S2/c1-3-27-18(22)21-8-6-20(7-9-21)16-11-28(23,24)12-17(16)29(25,26)14-4-5-15(19)13(2)10-14/h4-5,10,16-17H,3,6-9,11-12H2,1-2H3/t16-,17-/m0/s1
InChIKeyRIBLHYJGVFIUFO-IRXDYDNUSA-N
MW448.54 g/mol
LogP0.85
Rot. Bonds4

About ethyl 4-[(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperazine-1-carboxylate

ethyl 4-[(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperazine-1-carboxylate (PubChem CID 20996493) has the molecular formula C18H25FN2O6S2 and a molecular weight of 448.54 g/mol. Its IUPAC name is ethyl 4-[(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperazine-1-carboxylate
PubChem CID20996493
Molecular FormulaC18H25FN2O6S2
Molecular Weight448.54 g/mol
Exact Mass448.11
IUPAC Nameethyl 4-[(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN([C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(F)c(C)c2)CC1
InChIInChI=1S/C18H25FN2O6S2/c1-3-27-18(22)21-8-6-20(7-9-21)16-11-28(23,24)12-17(16)29(25,26)14-4-5-15(19)13(2)10-14/h4-5,10,16-17H,3,6-9,11-12H2,1-2H3/t16-,17-/m0/s1
InChIKeyRIBLHYJGVFIUFO-IRXDYDNUSA-N
XLogP0.85
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

3-(4-Acetylpiperazino)-4-[(4-fluoro-3-methylphenyl)sulfonyl]tetrahydro-1H-1lambda~6~-thiophene-1,1-dione
CID 25763354
3-(4-Acetylpiperazino)-4-[(4-fluorophenyl)sulfonyl]tetrahydro-1H-1lambda~6~-thiophene-1,1-dione
CID 20897869
(3R4S)-3-(4-Fluoro-3-methylbenzenesulfonyl)-4-(piperidin-1-YL)-1lambda6-thiolane-11-dione
CID 20897966
(3R4S)-3-(4-Fluoro-3-methylbenzenesulfonyl)-4-(morpholin-4-YL)-1lambda6-thiolane-11-dione
CID 20897972
Ethyl 1-[(3S4R)-4-(4-fluoro-3-methylbenzenesulfonyl)-11-dioxo-1lambda6-thiolan-3-YL]piperidine-4-carboxylate
CID 20898004
(3R4S)-3-(4-Fluoro-3-methylbenzenesulfonyl)-4-{4-[(2E)-3-phenylprop-2-EN-1-YL]piperazin-1-YL}-1lambda6-thiolane-11-dione
CID 20898010
Ethyl 4-[(3S4R)-4-(4-fluorobenzenesulfonyl)-11-dioxo-1lambda6-thiolan-3-YL]piperazine-1-carboxylate
CID 25763229
ethyl 4-({(3S,4R)-4-[(4-fluoro-3-methylphenyl)sulfonyl]-1,1-dioxidotetrahydro-3-thienyl}amino)piperidine-1-carboxylate
CID 25763395
Tert-butyl 3-(1-{[3-(trifluoromethyl)phenyl]sulfonyl}ethyl)piperidine-1-carboxylate
CID 58348286
Tert-butyl 4-(1-{[3-(trifluoromethyl)phenyl]sulfonyl}ethyl)piperidine-1-carboxylate
CID 59447342
Tert-butyl 4-(3-(trifluoromethyl)phenylsulfonyl)piperidine-1-carboxylate
CID 67054744
tert-butyl (2R,4S)-2-(morpholin-4-ylmethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate
CID 67496136

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperazine-1-carboxylate (CID 20996493) is ethyl 4-[(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN([C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(F)c(C)c2)CC1.
What is the InChIKey of ethyl 4-[(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperazine-1-carboxylate?
The InChIKey is RIBLHYJGVFIUFO-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H25FN2O6S2/c1-3-27-18(22)21-8-6-20(7-9-21)16-11-28(23,24)12-17(16)29(25,26)14-4-5-15(19)13(2)10-14/h4-5,10,16-17H,3,6-9,11-12H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of ethyl 4-[(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperazine-1-carboxylate?
ethyl 4-[(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperazine-1-carboxylate has a molecular weight of 448.54 g/mol, XLogP of 0.85, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 20996493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).