1-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylsulfanylethanone

C13H18N2O3S2 — CID 26865936

IUPAC1-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C13H18N2O3S2/c1-19-11-13(16)14-7-9-15(10-8-14)20(17,18)12-5-3-2-4-6-12/h2-6H,7-11H2,1H3
InChIKeyJZLDYXWRORCQSH-UHFFFAOYSA-N
MW314.43 g/mol
LogP0.88
Rot. Bonds4

About 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylsulfanylethanone

1-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylsulfanylethanone (PubChem CID 26865936) has the molecular formula C13H18N2O3S2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylsulfanylethanone.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylsulfanylethanone
PubChem CID26865936
Molecular FormulaC13H18N2O3S2
Molecular Weight314.43 g/mol
Exact Mass314.08
IUPAC Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C13H18N2O3S2/c1-19-11-13(16)14-7-9-15(10-8-14)20(17,18)12-5-3-2-4-6-12/h2-6H,7-11H2,1H3
InChIKeyJZLDYXWRORCQSH-UHFFFAOYSA-N
XLogP0.88
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone
CID 9495863
1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(3,5-dimethylpiperidin-1-yl)butane-1,4-dione
CID 42910150
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone
CID 4213467
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-hydroxyphenyl)ethanone
CID 78804141
2-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]ethanone
CID 98781730
1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-2-(methylamino)ethanone
CID 119748126
1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 110797383
3-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]propan-1-one
CID 119302930
1-[4-(benzenesulfonyl)piperazin-1-yl]-3,3-dicyclopropylpropan-1-one
CID 48571952
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-naphthalen-1-ylethanone
CID 7921209
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 26202246
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2,4-dimethylphenyl)ethanone
CID 95971117

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylsulfanylethanone?
The IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylsulfanylethanone (CID 26865936) is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylsulfanylethanone.
What is the SMILES notation for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylsulfanylethanone?
The canonical SMILES for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylsulfanylethanone is CSCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylsulfanylethanone?
The InChIKey is JZLDYXWRORCQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S2/c1-19-11-13(16)14-7-9-15(10-8-14)20(17,18)12-5-3-2-4-6-12/h2-6H,7-11H2,1H3.
What are the key properties of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylsulfanylethanone?
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylsulfanylethanone has a molecular weight of 314.43 g/mol, XLogP of 0.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylsulfanylethanone is sourced from PubChem (CID 26865936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).