[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate

C20H26F2N2O5S — CID 55460150

IUPAC[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESC=C(C)CN(CC)C(=O)COC(=O)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C20H26F2N2O5S/c1-4-23(12-14(2)3)19(25)13-29-20(26)15-7-9-24(10-8-15)30(27,28)18-11-16(21)5-6-17(18)22/h5-6,11,15H,2,4,7-10,12-13H2,1,3H3
InChIKeyLASAKBUSHCXSFW-UHFFFAOYSA-N
MW444.50 g/mol
LogP2.33
Rot. Bonds8

About [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate

[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 55460150) has the molecular formula C20H26F2N2O5S and a molecular weight of 444.50 g/mol. Its IUPAC name is [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID55460150
Molecular FormulaC20H26F2N2O5S
Molecular Weight444.50 g/mol
Exact Mass444.15
IUPAC Name[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESC=C(C)CN(CC)C(=O)COC(=O)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C20H26F2N2O5S/c1-4-23(12-14(2)3)19(25)13-29-20(26)15-7-9-24(10-8-15)30(27,28)18-11-16(21)5-6-17(18)22/h5-6,11,15H,2,4,7-10,12-13H2,1,3H3
InChIKeyLASAKBUSHCXSFW-UHFFFAOYSA-N
XLogP2.33
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 52.33
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

ethyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 78797808
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 1-(4-tert-butylphenyl)sulfonylpiperidine-4-carboxylate
CID 55311954
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 55315959
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55460078
ethyl 1-(5-chloro-2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 110759367
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 27793157
N-[2-(tert-butylamino)-2-oxoethyl]-1-(2,5-difluorophenyl)sulfonyl-N-ethylpiperidine-4-carboxamide
CID 55388525
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55394560
(3-methyl-1,2-oxazol-5-yl)methyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 33075196
(6-methoxynaphthalen-2-yl)methyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55554776
2-(3-methylphenoxy)ethyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55394636
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 55508382

Frequently Asked Questions

What is the IUPAC name of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate (CID 55460150) is [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate is C=C(C)CN(CC)C(=O)COC(=O)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1.
What is the InChIKey of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is LASAKBUSHCXSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F2N2O5S/c1-4-23(12-14(2)3)19(25)13-29-20(26)15-7-9-24(10-8-15)30(27,28)18-11-16(21)5-6-17(18)22/h5-6,11,15H,2,4,7-10,12-13H2,1,3H3.
What are the key properties of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate?
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 444.50 g/mol, XLogP of 2.33, 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] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 55460150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).