[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

C24H27NO7S — CID 24978804

IUPAC[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1OC
InChIInChI=1S/C24H27NO7S/c1-30-22-12-6-18(16-23(22)31-2)7-13-24(27)32-17-21(26)19-8-10-20(11-9-19)33(28,29)25-14-4-3-5-15-25/h6-13,16H,3-5,14-15,17H2,1-2H3/b13-7+
InChIKeyYTDWOUBENPTAKZ-NTUHNPAUSA-N
MW473.55 g/mol
LogP3.32
Rot. Bonds9

About [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 24978804) has the molecular formula C24H27NO7S and a molecular weight of 473.55 g/mol. Its IUPAC name is [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
PubChem CID24978804
Molecular FormulaC24H27NO7S
Molecular Weight473.55 g/mol
Exact Mass473.15
IUPAC Name[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1OC
InChIInChI=1S/C24H27NO7S/c1-30-22-12-6-18(16-23(22)31-2)7-13-24(27)32-17-21(26)19-8-10-20(11-9-19)33(28,29)25-14-4-3-5-15-25/h6-13,16H,3-5,14-15,17H2,1-2H3/b13-7+
InChIKeyYTDWOUBENPTAKZ-NTUHNPAUSA-N
XLogP3.32
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (CID 24978804) is [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)OCC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1OC.
What is the InChIKey of [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is YTDWOUBENPTAKZ-NTUHNPAUSA-N. The full InChI is InChI=1S/C24H27NO7S/c1-30-22-12-6-18(16-23(22)31-2)7-13-24(27)32-17-21(26)19-8-10-20(11-9-19)33(28,29)25-14-4-3-5-15-25/h6-13,16H,3-5,14-15,17H2,1-2H3/b13-7+.
What are the key properties of [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 473.55 g/mol, XLogP of 3.32, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 24978804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).