1-(4-acetylpiperazin-1-yl)-2-[(4-phenoxyphenyl)methylsulfinyl]ethanone

C21H24N2O4S — CID 11668471

IUPAC1-(4-acetylpiperazin-1-yl)-2-[(4-phenoxyphenyl)methylsulfinyl]ethanone
SMILESCC(=O)N1CCN(C(=O)CS(=O)Cc2ccc(Oc3ccccc3)cc2)CC1
InChIInChI=1S/C21H24N2O4S/c1-17(24)22-11-13-23(14-12-22)21(25)16-28(26)15-18-7-9-20(10-8-18)27-19-5-3-2-4-6-19/h2-10H,11-16H2,1H3
InChIKeyYVTIMBZCTHVZTB-UHFFFAOYSA-N
MW400.50 g/mol
LogP2.42
Rot. Bonds6

About 1-(4-acetylpiperazin-1-yl)-2-[(4-phenoxyphenyl)methylsulfinyl]ethanone

1-(4-acetylpiperazin-1-yl)-2-[(4-phenoxyphenyl)methylsulfinyl]ethanone (PubChem CID 11668471) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is 1-(4-acetylpiperazin-1-yl)-2-[(4-phenoxyphenyl)methylsulfinyl]ethanone.

Molecular Properties

Compound Name1-(4-acetylpiperazin-1-yl)-2-[(4-phenoxyphenyl)methylsulfinyl]ethanone
PubChem CID11668471
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name1-(4-acetylpiperazin-1-yl)-2-[(4-phenoxyphenyl)methylsulfinyl]ethanone
SMILESCC(=O)N1CCN(C(=O)CS(=O)Cc2ccc(Oc3ccccc3)cc2)CC1
InChIInChI=1S/C21H24N2O4S/c1-17(24)22-11-13-23(14-12-22)21(25)16-28(26)15-18-7-9-20(10-8-18)27-19-5-3-2-4-6-19/h2-10H,11-16H2,1H3
InChIKeyYVTIMBZCTHVZTB-UHFFFAOYSA-N
XLogP2.42
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-benzylsulfinylacetyl)piperidin-4-one
CID 64641270
1-[4-[2-(4-phenoxyphenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110799885
1-(4-ethylpiperazin-1-yl)-2-(4-phenoxyphenyl)ethanone
CID 110768049
1-[4-[2-(4-phenoxyphenyl)acetyl]piperazin-1-yl]butan-1-one
CID 110800125
1-[4-(4-phenoxybenzoyl)-1,4-diazepan-1-yl]ethanone
CID 39980027
methyl 4-[2-(4-phenoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110808860
1-morpholin-4-yl-2-(4-phenoxyphenyl)ethanone
CID 110768044
2-phenoxy-1-[4-(4-phenoxyphenyl)piperazin-1-yl]ethanone
CID 113079212
1-(4-acetylpiperazin-1-yl)-2-[[4-(2-phenylphenoxy)phenyl]methylsulfanyl]ethanone
CID 11676972
2-[[2-(3,4-dichlorophenoxy)phenyl]methylsulfinyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 11626957
(2R)-3-[(R)-(4-phenoxyphenyl)methylsulfinyl]propane-1,2-diol
CID 40784533
1-(azetidin-1-yl)-2-(4-phenoxyphenoxy)ethanone
CID 47018240

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylpiperazin-1-yl)-2-[(4-phenoxyphenyl)methylsulfinyl]ethanone?
The IUPAC name of 1-(4-acetylpiperazin-1-yl)-2-[(4-phenoxyphenyl)methylsulfinyl]ethanone (CID 11668471) is 1-(4-acetylpiperazin-1-yl)-2-[(4-phenoxyphenyl)methylsulfinyl]ethanone.
What is the SMILES notation for 1-(4-acetylpiperazin-1-yl)-2-[(4-phenoxyphenyl)methylsulfinyl]ethanone?
The canonical SMILES for 1-(4-acetylpiperazin-1-yl)-2-[(4-phenoxyphenyl)methylsulfinyl]ethanone is CC(=O)N1CCN(C(=O)CS(=O)Cc2ccc(Oc3ccccc3)cc2)CC1.
What is the InChIKey of 1-(4-acetylpiperazin-1-yl)-2-[(4-phenoxyphenyl)methylsulfinyl]ethanone?
The InChIKey is YVTIMBZCTHVZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-17(24)22-11-13-23(14-12-22)21(25)16-28(26)15-18-7-9-20(10-8-18)27-19-5-3-2-4-6-19/h2-10H,11-16H2,1H3.
What are the key properties of 1-(4-acetylpiperazin-1-yl)-2-[(4-phenoxyphenyl)methylsulfinyl]ethanone?
1-(4-acetylpiperazin-1-yl)-2-[(4-phenoxyphenyl)methylsulfinyl]ethanone has a molecular weight of 400.50 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylpiperazin-1-yl)-2-[(4-phenoxyphenyl)methylsulfinyl]ethanone is sourced from PubChem (CID 11668471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).