[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate

C20H27FN2O5S — CID 55315959

IUPAC[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
SMILESC=C(C)CN(CC)C(=O)COC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C20H27FN2O5S/c1-4-22(13-15(2)3)19(24)14-28-20(25)16-8-9-17(21)18(12-16)29(26,27)23-10-6-5-7-11-23/h8-9,12H,2,4-7,10-11,13-14H2,1,3H3
InChIKeyPDJMPMUOOPZQFY-UHFFFAOYSA-N
MW426.51 g/mol
LogP2.58
Rot. Bonds8

About [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate

[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate (PubChem CID 55315959) has the molecular formula C20H27FN2O5S and a molecular weight of 426.51 g/mol. Its IUPAC name is [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
PubChem CID55315959
Molecular FormulaC20H27FN2O5S
Molecular Weight426.51 g/mol
Exact Mass426.16
IUPAC Name[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
SMILESC=C(C)CN(CC)C(=O)COC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C20H27FN2O5S/c1-4-22(13-15(2)3)19(24)14-28-20(25)16-8-9-17(21)18(12-16)29(26,27)23-10-6-5-7-11-23/h8-9,12H,2,4-7,10-11,13-14H2,1,3H3
InChIKeyPDJMPMUOOPZQFY-UHFFFAOYSA-N
XLogP2.58
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 55316004
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55460150
[2-(diethylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509189
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 27010595
[2-(4-ethylanilino)-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 2419203
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 16528973
[2-(2,5-difluoroanilino)-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 23877745
(2-fluorophenyl)methyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 23849342
2-(4-methoxyphenoxy)ethyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 16528975
[2-(N-ethylanilino)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2568523
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 55316186
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 16529092

Frequently Asked Questions

What is the IUPAC name of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate (CID 55315959) is [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate is C=C(C)CN(CC)C(=O)COC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is PDJMPMUOOPZQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2O5S/c1-4-22(13-15(2)3)19(24)14-28-20(25)16-8-9-17(21)18(12-16)29(26,27)23-10-6-5-7-11-23/h8-9,12H,2,4-7,10-11,13-14H2,1,3H3.
What are the key properties of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate?
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 426.51 g/mol, XLogP of 2.58, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 55315959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).