[2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate

C20H26N2O6S — CID 9230785

IUPAC[2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc(OCC)cc2)CC1
InChIInChI=1S/C20H26N2O6S/c1-3-5-6-7-20(24)28-16-19(23)21-12-14-22(15-13-21)29(25,26)18-10-8-17(9-11-18)27-4-2/h3,5-11H,4,12-16H2,1-2H3/b5-3+,7-6+
InChIKeyPEHCBXFYAHZKDG-TWTPFVCWSA-N
MW422.50 g/mol
LogP1.59
Rot. Bonds8

About [2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate

[2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate (PubChem CID 9230785) has the molecular formula C20H26N2O6S and a molecular weight of 422.50 g/mol. Its IUPAC name is [2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate.

Molecular Properties

Compound Name[2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
PubChem CID9230785
Molecular FormulaC20H26N2O6S
Molecular Weight422.50 g/mol
Exact Mass422.15
IUPAC Name[2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc(OCC)cc2)CC1
InChIInChI=1S/C20H26N2O6S/c1-3-5-6-7-20(24)28-16-19(23)21-12-14-22(15-13-21)29(25,26)18-10-8-17(9-11-18)27-4-2/h3,5-11H,4,12-16H2,1-2H3/b5-3+,7-6+
InChIKeyPEHCBXFYAHZKDG-TWTPFVCWSA-N
XLogP1.59
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 78780224
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 4822189
2-(4-ethoxyphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 4820535
3-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanenitrile
CID 108567475
(4-ethoxyphenyl)-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 9496560
1-[4-(4-ethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 110796761
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(2-nitrophenoxy)ethanone
CID 71904302
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 2664078
(E)-3-(4-ethoxyphenyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 9495874
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(2-fluorophenyl)ethanone
CID 7921506
3-(4-chlorophenoxy)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55704533
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-ethylbutan-1-one
CID 78780243

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate?
The IUPAC name of [2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate (CID 9230785) is [2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate.
What is the SMILES notation for [2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate?
The canonical SMILES for [2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate is C/C=C/C=C/C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc(OCC)cc2)CC1.
What is the InChIKey of [2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate?
The InChIKey is PEHCBXFYAHZKDG-TWTPFVCWSA-N. The full InChI is InChI=1S/C20H26N2O6S/c1-3-5-6-7-20(24)28-16-19(23)21-12-14-22(15-13-21)29(25,26)18-10-8-17(9-11-18)27-4-2/h3,5-11H,4,12-16H2,1-2H3/b5-3+,7-6+.
What are the key properties of [2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate?
[2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate has a molecular weight of 422.50 g/mol, XLogP of 1.59, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate is sourced from PubChem (CID 9230785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).