[2-(4-ethylphenyl)-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate

C21H24N2O5S — CID 46602564

IUPAC[2-(4-ethylphenyl)-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
SMILESCCc1ccc(C(=O)COC(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)cc1
InChIInChI=1S/C21H24N2O5S/c1-2-16-5-7-17(8-6-16)20(24)15-28-21(25)18-9-12-23(13-10-18)29(26,27)19-4-3-11-22-14-19/h3-8,11,14,18H,2,9-10,12-13,15H2,1H3
InChIKeyUGSPPNZWJZXIHD-UHFFFAOYSA-N
MW416.50 g/mol
LogP2.47
Rot. Bonds7

About [2-(4-ethylphenyl)-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate

[2-(4-ethylphenyl)-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate (PubChem CID 46602564) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is [2-(4-ethylphenyl)-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(4-ethylphenyl)-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
PubChem CID46602564
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name[2-(4-ethylphenyl)-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
SMILESCCc1ccc(C(=O)COC(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)cc1
InChIInChI=1S/C21H24N2O5S/c1-2-16-5-7-17(8-6-16)20(24)15-28-21(25)18-9-12-23(13-10-18)29(26,27)19-4-3-11-22-14-19/h3-8,11,14,18H,2,9-10,12-13,15H2,1H3
InChIKeyUGSPPNZWJZXIHD-UHFFFAOYSA-N
XLogP2.47
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-ethylphenyl)-2-oxoethyl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 41150938
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 55603686
[2-[di(propan-2-yl)amino]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602604
[2-(2-fluorophenyl)-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46603007
[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602547
[2-(N-methylanilino)-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602467
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 1-ethylsulfonylpiperidine-4-carboxylate
CID 55404012
[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 55641034
[(2S,6R)-2,6-dimethyloxan-4-yl]methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 167974641
2-(4-methylphenoxy)ethyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602851
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 55641059
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 55641194

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethylphenyl)-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-(4-ethylphenyl)-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate (CID 46602564) is [2-(4-ethylphenyl)-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-(4-ethylphenyl)-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-(4-ethylphenyl)-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate is CCc1ccc(C(=O)COC(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)cc1.
What is the InChIKey of [2-(4-ethylphenyl)-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate?
The InChIKey is UGSPPNZWJZXIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-2-16-5-7-17(8-6-16)20(24)15-28-21(25)18-9-12-23(13-10-18)29(26,27)19-4-3-11-22-14-19/h3-8,11,14,18H,2,9-10,12-13,15H2,1H3.
What are the key properties of [2-(4-ethylphenyl)-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate?
[2-(4-ethylphenyl)-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate has a molecular weight of 416.50 g/mol, XLogP of 2.47, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethylphenyl)-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 46602564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).