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

C25H30N2O7S — CID 71954136

IUPAC[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(C=CC(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1OC
InChIInChI=1S/C25H30N2O7S/c1-18-5-9-23(19(2)15-18)35(30,31)27-13-11-26(12-14-27)24(28)17-34-25(29)10-7-20-6-8-21(32-3)22(16-20)33-4/h5-10,15-16H,11-14,17H2,1-4H3
InChIKeySDWYYWMFQMIJCF-UHFFFAOYSA-N
MW502.59 g/mol
LogP2.41
Rot. Bonds8

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

[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 71954136) has the molecular formula C25H30N2O7S and a molecular weight of 502.59 g/mol. Its IUPAC name is [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
PubChem CID71954136
Molecular FormulaC25H30N2O7S
Molecular Weight502.59 g/mol
Exact Mass502.18
IUPAC Name[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(C=CC(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1OC
InChIInChI=1S/C25H30N2O7S/c1-18-5-9-23(19(2)15-18)35(30,31)27-13-11-26(12-14-27)24(28)17-34-25(29)10-7-20-6-8-21(32-3)22(16-20)33-4/h5-10,15-16H,11-14,17H2,1-4H3
InChIKeySDWYYWMFQMIJCF-UHFFFAOYSA-N
XLogP2.41
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.59
LogP ≤ 52.41
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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Related Compounds

[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 71954023
[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(3-nitrophenyl)prop-2-enoate
CID 71953849
[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 3947658
(2-oxo-2-piperidin-1-ylethyl) 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 4692193
[2-(azepan-1-yl)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 2346238
[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
CID 25162159
[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 25163298
1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-propoxyethanone
CID 48651964
ethyl 4-[2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyloxy]acetyl]piperazine-1-carboxylate
CID 4855736
ethyl 4-[2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyacetyl]piperazine-1-carboxylate
CID 8663471
[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7228982
(2-amino-2-oxoethyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 6163287

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate (CID 71954136) is [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate is COc1ccc(C=CC(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1OC.
What is the InChIKey of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is SDWYYWMFQMIJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O7S/c1-18-5-9-23(19(2)15-18)35(30,31)27-13-11-26(12-14-27)24(28)17-34-25(29)10-7-20-6-8-21(32-3)22(16-20)33-4/h5-10,15-16H,11-14,17H2,1-4H3.
What are the key properties of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate?
[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 502.59 g/mol, XLogP of 2.41, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 71954136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).