ethyl 2-[2-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethylamino]-2-oxoacetate

C18H25FN2O5S — CID 45497982

IUPACethyl 2-[2-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethylamino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NCCC1CCCCN1S(=O)(=O)c1ccc(F)cc1C
InChIInChI=1S/C18H25FN2O5S/c1-3-26-18(23)17(22)20-10-9-15-6-4-5-11-21(15)27(24,25)16-8-7-14(19)12-13(16)2/h7-8,12,15H,3-6,9-11H2,1-2H3,(H,20,22)
InChIKeyDWUOETIMXTVEDM-UHFFFAOYSA-N
MW400.47 g/mol
LogP1.75
Rot. Bonds6

About ethyl 2-[2-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethylamino]-2-oxoacetate

ethyl 2-[2-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethylamino]-2-oxoacetate (PubChem CID 45497982) has the molecular formula C18H25FN2O5S and a molecular weight of 400.47 g/mol. Its IUPAC name is ethyl 2-[2-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethylamino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[2-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethylamino]-2-oxoacetate
PubChem CID45497982
Molecular FormulaC18H25FN2O5S
Molecular Weight400.47 g/mol
Exact Mass400.15
IUPAC Nameethyl 2-[2-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethylamino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NCCC1CCCCN1S(=O)(=O)c1ccc(F)cc1C
InChIInChI=1S/C18H25FN2O5S/c1-3-26-18(23)17(22)20-10-9-15-6-4-5-11-21(15)27(24,25)16-8-7-14(19)12-13(16)2/h7-8,12,15H,3-6,9-11H2,1-2H3,(H,20,22)
InChIKeyDWUOETIMXTVEDM-UHFFFAOYSA-N
XLogP1.75
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethylamino]-2-oxoacetate?
The IUPAC name of ethyl 2-[2-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethylamino]-2-oxoacetate (CID 45497982) is ethyl 2-[2-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethylamino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[2-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethylamino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[2-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethylamino]-2-oxoacetate is CCOC(=O)C(=O)NCCC1CCCCN1S(=O)(=O)c1ccc(F)cc1C.
What is the InChIKey of ethyl 2-[2-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethylamino]-2-oxoacetate?
The InChIKey is DWUOETIMXTVEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2O5S/c1-3-26-18(23)17(22)20-10-9-15-6-4-5-11-21(15)27(24,25)16-8-7-14(19)12-13(16)2/h7-8,12,15H,3-6,9-11H2,1-2H3,(H,20,22).
What are the key properties of ethyl 2-[2-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethylamino]-2-oxoacetate?
ethyl 2-[2-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethylamino]-2-oxoacetate has a molecular weight of 400.47 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethylamino]-2-oxoacetate is sourced from PubChem (CID 45497982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).