1-(4-acetylpiperazin-1-yl)-2-[[2-(1,4-benzodioxin-3-yl)phenyl]methylsulfinyl]ethanone

C23H24N2O5S — CID 11546675

IUPAC1-(4-acetylpiperazin-1-yl)-2-[[2-(1,4-benzodioxin-3-yl)phenyl]methylsulfinyl]ethanone
SMILESCC(=O)N1CCN(C(=O)CS(=O)Cc2ccccc2C2=COc3ccccc3O2)CC1
InChIInChI=1S/C23H24N2O5S/c1-17(26)24-10-12-25(13-11-24)23(27)16-31(28)15-18-6-2-3-7-19(18)22-14-29-20-8-4-5-9-21(20)30-22/h2-9,14H,10-13,15-16H2,1H3
InChIKeyCHRCWRZLWDYEKG-UHFFFAOYSA-N
MW440.52 g/mol
LogP2.40
Rot. Bonds5

About 1-(4-acetylpiperazin-1-yl)-2-[[2-(1,4-benzodioxin-3-yl)phenyl]methylsulfinyl]ethanone

1-(4-acetylpiperazin-1-yl)-2-[[2-(1,4-benzodioxin-3-yl)phenyl]methylsulfinyl]ethanone (PubChem CID 11546675) has the molecular formula C23H24N2O5S and a molecular weight of 440.52 g/mol. Its IUPAC name is 1-(4-acetylpiperazin-1-yl)-2-[[2-(1,4-benzodioxin-3-yl)phenyl]methylsulfinyl]ethanone.

Molecular Properties

Compound Name1-(4-acetylpiperazin-1-yl)-2-[[2-(1,4-benzodioxin-3-yl)phenyl]methylsulfinyl]ethanone
PubChem CID11546675
Molecular FormulaC23H24N2O5S
Molecular Weight440.52 g/mol
Exact Mass440.14
IUPAC Name1-(4-acetylpiperazin-1-yl)-2-[[2-(1,4-benzodioxin-3-yl)phenyl]methylsulfinyl]ethanone
SMILESCC(=O)N1CCN(C(=O)CS(=O)Cc2ccccc2C2=COc3ccccc3O2)CC1
InChIInChI=1S/C23H24N2O5S/c1-17(26)24-10-12-25(13-11-24)23(27)16-31(28)15-18-6-2-3-7-19(18)22-14-29-20-8-4-5-9-21(20)30-22/h2-9,14H,10-13,15-16H2,1H3
InChIKeyCHRCWRZLWDYEKG-UHFFFAOYSA-N
XLogP2.40
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylpiperazin-1-yl)-2-[[2-(1,4-benzodioxin-3-yl)phenyl]methylsulfinyl]ethanone?
The IUPAC name of 1-(4-acetylpiperazin-1-yl)-2-[[2-(1,4-benzodioxin-3-yl)phenyl]methylsulfinyl]ethanone (CID 11546675) is 1-(4-acetylpiperazin-1-yl)-2-[[2-(1,4-benzodioxin-3-yl)phenyl]methylsulfinyl]ethanone.
What is the SMILES notation for 1-(4-acetylpiperazin-1-yl)-2-[[2-(1,4-benzodioxin-3-yl)phenyl]methylsulfinyl]ethanone?
The canonical SMILES for 1-(4-acetylpiperazin-1-yl)-2-[[2-(1,4-benzodioxin-3-yl)phenyl]methylsulfinyl]ethanone is CC(=O)N1CCN(C(=O)CS(=O)Cc2ccccc2C2=COc3ccccc3O2)CC1.
What is the InChIKey of 1-(4-acetylpiperazin-1-yl)-2-[[2-(1,4-benzodioxin-3-yl)phenyl]methylsulfinyl]ethanone?
The InChIKey is CHRCWRZLWDYEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5S/c1-17(26)24-10-12-25(13-11-24)23(27)16-31(28)15-18-6-2-3-7-19(18)22-14-29-20-8-4-5-9-21(20)30-22/h2-9,14H,10-13,15-16H2,1H3.
What are the key properties of 1-(4-acetylpiperazin-1-yl)-2-[[2-(1,4-benzodioxin-3-yl)phenyl]methylsulfinyl]ethanone?
1-(4-acetylpiperazin-1-yl)-2-[[2-(1,4-benzodioxin-3-yl)phenyl]methylsulfinyl]ethanone has a molecular weight of 440.52 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylpiperazin-1-yl)-2-[[2-(1,4-benzodioxin-3-yl)phenyl]methylsulfinyl]ethanone is sourced from PubChem (CID 11546675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).