2-(4-acetylphenoxy)-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone

C22H26N2O5S — CID 18284996

IUPAC2-(4-acetylphenoxy)-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCC(=O)c1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1
InChIInChI=1S/C22H26N2O5S/c1-16-4-9-21(17(2)14-16)30(27,28)24-12-10-23(11-13-24)22(26)15-29-20-7-5-19(6-8-20)18(3)25/h4-9,14H,10-13,15H2,1-3H3
InChIKeyIHFONNXZVGENRR-UHFFFAOYSA-N
MW430.53 g/mol
LogP2.42
Rot. Bonds6

About 2-(4-acetylphenoxy)-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone

2-(4-acetylphenoxy)-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 18284996) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is 2-(4-acetylphenoxy)-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-acetylphenoxy)-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID18284996
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Name2-(4-acetylphenoxy)-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCC(=O)c1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1
InChIInChI=1S/C22H26N2O5S/c1-16-4-9-21(17(2)14-16)30(27,28)24-12-10-23(11-13-24)22(26)15-29-20-7-5-19(6-8-20)18(3)25/h4-9,14H,10-13,15H2,1-3H3
InChIKeyIHFONNXZVGENRR-UHFFFAOYSA-N
XLogP2.42
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylphenoxy)-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(4-acetylphenoxy)-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone (CID 18284996) is 2-(4-acetylphenoxy)-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-acetylphenoxy)-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-acetylphenoxy)-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone is CC(=O)c1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1.
What is the InChIKey of 2-(4-acetylphenoxy)-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is IHFONNXZVGENRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-16-4-9-21(17(2)14-16)30(27,28)24-12-10-23(11-13-24)22(26)15-29-20-7-5-19(6-8-20)18(3)25/h4-9,14H,10-13,15H2,1-3H3.
What are the key properties of 2-(4-acetylphenoxy)-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone?
2-(4-acetylphenoxy)-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 430.53 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylphenoxy)-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 18284996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).