[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate

C26H30N2O6S — CID 25162860

IUPAC[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
SMILESC=CCOc1ccc(/C=C/C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1
InChIInChI=1S/C26H30N2O6S/c1-4-17-33-23-9-6-22(7-10-23)8-12-26(30)34-19-25(29)27-13-15-28(16-14-27)35(31,32)24-11-5-20(2)18-21(24)3/h4-12,18H,1,13-17,19H2,2-3H3/b12-8+
InChIKeyICMXXDRXGIXFBY-XYOKQWHBSA-N
MW498.60 g/mol
LogP2.96
Rot. Bonds9

About [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate

[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate (PubChem CID 25162860) has the molecular formula C26H30N2O6S and a molecular weight of 498.60 g/mol. Its IUPAC name is [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
PubChem CID25162860
Molecular FormulaC26H30N2O6S
Molecular Weight498.60 g/mol
Exact Mass498.18
IUPAC Name[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
SMILESC=CCOc1ccc(/C=C/C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1
InChIInChI=1S/C26H30N2O6S/c1-4-17-33-23-9-6-22(7-10-23)8-12-26(30)34-19-25(29)27-13-15-28(16-14-27)35(31,32)24-11-5-20(2)18-21(24)3/h4-12,18H,1,13-17,19H2,2-3H3/b12-8+
InChIKeyICMXXDRXGIXFBY-XYOKQWHBSA-N
XLogP2.96
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate (CID 25162860) is [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate is C=CCOc1ccc(/C=C/C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1.
What is the InChIKey of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate?
The InChIKey is ICMXXDRXGIXFBY-XYOKQWHBSA-N. The full InChI is InChI=1S/C26H30N2O6S/c1-4-17-33-23-9-6-22(7-10-23)8-12-26(30)34-19-25(29)27-13-15-28(16-14-27)35(31,32)24-11-5-20(2)18-21(24)3/h4-12,18H,1,13-17,19H2,2-3H3/b12-8+.
What are the key properties of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate?
[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate has a molecular weight of 498.60 g/mol, XLogP of 2.96, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate is sourced from PubChem (CID 25162860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).