(E)-4-[(1-ethylsulfonylpiperidin-4-yl)amino]-4-oxobut-2-enoic acid

C11H18N2O5S — CID 54867623

IUPAC(E)-4-[(1-ethylsulfonylpiperidin-4-yl)amino]-4-oxobut-2-enoic acid
SMILESCCS(=O)(=O)N1CCC(NC(=O)/C=C/C(=O)O)CC1
InChIInChI=1S/C11H18N2O5S/c1-2-19(17,18)13-7-5-9(6-8-13)12-10(14)3-4-11(15)16/h3-4,9H,2,5-8H2,1H3,(H,12,14)(H,15,16)/b4-3+
InChIKeyNRMCCLPPLLXLRD-ONEGZZNKSA-N
MW290.34 g/mol
LogP-0.44
Rot. Bonds5

About (E)-4-[(1-ethylsulfonylpiperidin-4-yl)amino]-4-oxobut-2-enoic acid

(E)-4-[(1-ethylsulfonylpiperidin-4-yl)amino]-4-oxobut-2-enoic acid (PubChem CID 54867623) has the molecular formula C11H18N2O5S and a molecular weight of 290.34 g/mol. Its IUPAC name is (E)-4-[(1-ethylsulfonylpiperidin-4-yl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(1-ethylsulfonylpiperidin-4-yl)amino]-4-oxobut-2-enoic acid
PubChem CID54867623
Molecular FormulaC11H18N2O5S
Molecular Weight290.34 g/mol
Exact Mass290.09
IUPAC Name(E)-4-[(1-ethylsulfonylpiperidin-4-yl)amino]-4-oxobut-2-enoic acid
SMILESCCS(=O)(=O)N1CCC(NC(=O)/C=C/C(=O)O)CC1
InChIInChI=1S/C11H18N2O5S/c1-2-19(17,18)13-7-5-9(6-8-13)12-10(14)3-4-11(15)16/h3-4,9H,2,5-8H2,1H3,(H,12,14)(H,15,16)/b4-3+
InChIKeyNRMCCLPPLLXLRD-ONEGZZNKSA-N
XLogP-0.44
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[(1-ethylsulfonylpiperidin-4-yl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(1-ethylsulfonylpiperidin-4-yl)amino]-4-oxobut-2-enoic acid (CID 54867623) is (E)-4-[(1-ethylsulfonylpiperidin-4-yl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(1-ethylsulfonylpiperidin-4-yl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(1-ethylsulfonylpiperidin-4-yl)amino]-4-oxobut-2-enoic acid is CCS(=O)(=O)N1CCC(NC(=O)/C=C/C(=O)O)CC1.
What is the InChIKey of (E)-4-[(1-ethylsulfonylpiperidin-4-yl)amino]-4-oxobut-2-enoic acid?
The InChIKey is NRMCCLPPLLXLRD-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H18N2O5S/c1-2-19(17,18)13-7-5-9(6-8-13)12-10(14)3-4-11(15)16/h3-4,9H,2,5-8H2,1H3,(H,12,14)(H,15,16)/b4-3+.
What are the key properties of (E)-4-[(1-ethylsulfonylpiperidin-4-yl)amino]-4-oxobut-2-enoic acid?
(E)-4-[(1-ethylsulfonylpiperidin-4-yl)amino]-4-oxobut-2-enoic acid has a molecular weight of 290.34 g/mol, XLogP of -0.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(1-ethylsulfonylpiperidin-4-yl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 54867623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).