ethyl 4-(4-fluorophenyl)sulfonyl-1-(pyridin-2-ylmethyl)piperidine-4-carboxylate

C20H23FN2O4S — CID 46938519

IUPACethyl 4-(4-fluorophenyl)sulfonyl-1-(pyridin-2-ylmethyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(S(=O)(=O)c2ccc(F)cc2)CCN(Cc2ccccn2)CC1
InChIInChI=1S/C20H23FN2O4S/c1-2-27-19(24)20(28(25,26)18-8-6-16(21)7-9-18)10-13-23(14-11-20)15-17-5-3-4-12-22-17/h3-9,12H,2,10-11,13-15H2,1H3
InChIKeySUEAHTHFKVGIDM-UHFFFAOYSA-N
MW406.48 g/mol
LogP2.59
Rot. Bonds6

About ethyl 4-(4-fluorophenyl)sulfonyl-1-(pyridin-2-ylmethyl)piperidine-4-carboxylate

ethyl 4-(4-fluorophenyl)sulfonyl-1-(pyridin-2-ylmethyl)piperidine-4-carboxylate (PubChem CID 46938519) has the molecular formula C20H23FN2O4S and a molecular weight of 406.48 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)sulfonyl-1-(pyridin-2-ylmethyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenyl)sulfonyl-1-(pyridin-2-ylmethyl)piperidine-4-carboxylate
PubChem CID46938519
Molecular FormulaC20H23FN2O4S
Molecular Weight406.48 g/mol
Exact Mass406.14
IUPAC Nameethyl 4-(4-fluorophenyl)sulfonyl-1-(pyridin-2-ylmethyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(S(=O)(=O)c2ccc(F)cc2)CCN(Cc2ccccn2)CC1
InChIInChI=1S/C20H23FN2O4S/c1-2-27-19(24)20(28(25,26)18-8-6-16(21)7-9-18)10-13-23(14-11-20)15-17-5-3-4-12-22-17/h3-9,12H,2,10-11,13-15H2,1H3
InChIKeySUEAHTHFKVGIDM-UHFFFAOYSA-N
XLogP2.59
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-[3-(2,3,4,5,6-Pentafluorophenyl)sulfinylprop-1-ynyl]-2-pyridinyl]prop-2-ynyl pentanoate
CID 145965023
Ethyl 1-{[5-(2-pyridinyl)-2-thienyl]sulfonyl}-4-piperidinecarboxylate
CID 2813443
Ethyl 1-[3-(benzenesulfonyl)-6-fluoroquinolin-4-yl]piperidine-4-carboxylate
CID 20882592
Ethyl 3-[cyclohexyl(methyl)amino]-2-fluoro-2-pyridin-2-ylsulfonylpropanoate
CID 176436476
ethyl 1-[(E)-2-cyano-2-pyridin-2-ylsulfonylethenyl]piperidine-4-carboxylate
CID 2822282
Ethyl 1-(2-cyano-2-pyridin-2-ylsulfonylethenyl)piperidine-4-carboxylate
CID 3833022
Ethyl 1-(6-fluoro-3-tosylquinolin-4-yl)piperidine-4-carboxylate
CID 18559496
2-Methyl-2-(6-trifluoromethyl-pyridine-3-sulfonyl)-propionic acid ethyl ester
CID 58198431
Tert-butyl 1-cyclopropyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyridin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate
CID 58623040
1-Benzyl-4-{4-[5-(3,3,4,4,4-pentafluoro-butyl)-pyrazin-2-yl]-benzenesulfonyl}-piperidine-4-carboxylic acid tert-butyl ester
CID 58623044
Tert-butyl 4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyridin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate
CID 58623046
1-Cyclopropyl-4-[4-[5-(4,4,4-trifluorobutyl)pyridin-2-yl]phenyl]sulfonylpiperidine-4-carboxylic acid
CID 58623049

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluorophenyl)sulfonyl-1-(pyridin-2-ylmethyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 4-(4-fluorophenyl)sulfonyl-1-(pyridin-2-ylmethyl)piperidine-4-carboxylate (CID 46938519) is ethyl 4-(4-fluorophenyl)sulfonyl-1-(pyridin-2-ylmethyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluorophenyl)sulfonyl-1-(pyridin-2-ylmethyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 4-(4-fluorophenyl)sulfonyl-1-(pyridin-2-ylmethyl)piperidine-4-carboxylate is CCOC(=O)C1(S(=O)(=O)c2ccc(F)cc2)CCN(Cc2ccccn2)CC1.
What is the InChIKey of ethyl 4-(4-fluorophenyl)sulfonyl-1-(pyridin-2-ylmethyl)piperidine-4-carboxylate?
The InChIKey is SUEAHTHFKVGIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O4S/c1-2-27-19(24)20(28(25,26)18-8-6-16(21)7-9-18)10-13-23(14-11-20)15-17-5-3-4-12-22-17/h3-9,12H,2,10-11,13-15H2,1H3.
What are the key properties of ethyl 4-(4-fluorophenyl)sulfonyl-1-(pyridin-2-ylmethyl)piperidine-4-carboxylate?
ethyl 4-(4-fluorophenyl)sulfonyl-1-(pyridin-2-ylmethyl)piperidine-4-carboxylate has a molecular weight of 406.48 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluorophenyl)sulfonyl-1-(pyridin-2-ylmethyl)piperidine-4-carboxylate is sourced from PubChem (CID 46938519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).