ethyl 4-[[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]piperidine-1-carboxylate

C18H25FN2O6S2 — CID 20996488

IUPACethyl 4-[[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N[C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C18H25FN2O6S2/c1-2-27-18(22)21-9-7-14(8-10-21)20-16-11-28(23,24)12-17(16)29(25,26)15-5-3-13(19)4-6-15/h3-6,14,16-17,20H,2,7-12H2,1H3/t16-,17-/m0/s1
InChIKeyQTDMOWBHYDXGNQ-IRXDYDNUSA-N
MW448.54 g/mol
LogP0.98
Rot. Bonds5

About ethyl 4-[[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]piperidine-1-carboxylate

ethyl 4-[[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]piperidine-1-carboxylate (PubChem CID 20996488) has the molecular formula C18H25FN2O6S2 and a molecular weight of 448.54 g/mol. Its IUPAC name is ethyl 4-[[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]piperidine-1-carboxylate
PubChem CID20996488
Molecular FormulaC18H25FN2O6S2
Molecular Weight448.54 g/mol
Exact Mass448.11
IUPAC Nameethyl 4-[[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N[C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C18H25FN2O6S2/c1-2-27-18(22)21-9-7-14(8-10-21)20-16-11-28(23,24)12-17(16)29(25,26)15-5-3-13(19)4-6-15/h3-6,14,16-17,20H,2,7-12H2,1H3/t16-,17-/m0/s1
InChIKeyQTDMOWBHYDXGNQ-IRXDYDNUSA-N
XLogP0.98
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

ethyl (3R)-3-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-1-carboxylate
CID 162365324
ethyl (3S)-3-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-1-carboxylate
CID 162365345
2-(benzenesulfonyl)-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)acetamide
CID 2802758
Ethyl 4-[(4-fluorophenyl)sulfonylamino]piperidine-1-carboxylate
CID 26945531
2-((4-fluorophenyl)thio)-N-(8-(methylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl)acetamide
CID 86265036
Ethyl 2-((phenylsulfonyl)methyl)pyrrolidine-1-carboxylate
CID 71805871
2-(2,4-difluorophenyl)sulfonyl-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)acetamide
CID 2802759
2-(4-fluorophenyl)sulfonyl-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)acetamide
CID 3367192
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
Ethyl 4-[[4-(difluoromethylsulfonyl)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 34039321
tert-Butyl 4-((4-fluorophenyl)sulfonyl)piperidine-1-carboxylate
CID 11024351

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]piperidine-1-carboxylate (CID 20996488) is ethyl 4-[[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N[C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of ethyl 4-[[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]piperidine-1-carboxylate?
The InChIKey is QTDMOWBHYDXGNQ-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H25FN2O6S2/c1-2-27-18(22)21-9-7-14(8-10-21)20-16-11-28(23,24)12-17(16)29(25,26)15-5-3-13(19)4-6-15/h3-6,14,16-17,20H,2,7-12H2,1H3/t16-,17-/m0/s1.
What are the key properties of ethyl 4-[[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]piperidine-1-carboxylate?
ethyl 4-[[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]piperidine-1-carboxylate has a molecular weight of 448.54 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 20996488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).