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

C23H26N2O5S — CID 25162548

IUPAC[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-phenylprop-2-enoate
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)/C=C/c3ccccc3)CC2)c(C)c1
InChIInChI=1S/C23H26N2O5S/c1-18-8-10-21(19(2)16-18)31(28,29)25-14-12-24(13-15-25)22(26)17-30-23(27)11-9-20-6-4-3-5-7-20/h3-11,16H,12-15,17H2,1-2H3/b11-9+
InChIKeyFKDJXQVMNUQXLK-PKNBQFBNSA-N
MW442.54 g/mol
LogP2.39
Rot. Bonds6

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

[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-phenylprop-2-enoate (PubChem CID 25162548) has the molecular formula C23H26N2O5S and a molecular weight of 442.54 g/mol. Its IUPAC name is [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-phenylprop-2-enoate
PubChem CID25162548
Molecular FormulaC23H26N2O5S
Molecular Weight442.54 g/mol
Exact Mass442.16
IUPAC Name[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-phenylprop-2-enoate
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)/C=C/c3ccccc3)CC2)c(C)c1
InChIInChI=1S/C23H26N2O5S/c1-18-8-10-21(19(2)16-18)31(28,29)25-14-12-24(13-15-25)22(26)17-30-23(27)11-9-20-6-4-3-5-7-20/h3-11,16H,12-15,17H2,1-2H3/b11-9+
InChIKeyFKDJXQVMNUQXLK-PKNBQFBNSA-N
XLogP2.39
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-phenylprop-2-enoate (CID 25162548) is [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-phenylprop-2-enoate is Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)/C=C/c3ccccc3)CC2)c(C)c1.
What is the InChIKey of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-phenylprop-2-enoate?
The InChIKey is FKDJXQVMNUQXLK-PKNBQFBNSA-N. The full InChI is InChI=1S/C23H26N2O5S/c1-18-8-10-21(19(2)16-18)31(28,29)25-14-12-24(13-15-25)22(26)17-30-23(27)11-9-20-6-4-3-5-7-20/h3-11,16H,12-15,17H2,1-2H3/b11-9+.
What are the key properties of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-phenylprop-2-enoate?
[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-phenylprop-2-enoate has a molecular weight of 442.54 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 25162548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).