1-(4-methylsulfonylpiperazin-1-yl)-2-phenylethanone

C13H18N2O3S — CID 717229

IUPAC1-(4-methylsulfonylpiperazin-1-yl)-2-phenylethanone
SMILESCS(=O)(=O)N1CCN(C(=O)Cc2ccccc2)CC1
InChIInChI=1S/C13H18N2O3S/c1-19(17,18)15-9-7-14(8-10-15)13(16)11-12-5-3-2-4-6-12/h2-6H,7-11H2,1H3
InChIKeyDQLUZVDSTWHLBP-UHFFFAOYSA-N
MW282.36 g/mol
LogP0.33
Rot. Bonds3

About 1-(4-methylsulfonylpiperazin-1-yl)-2-phenylethanone

1-(4-methylsulfonylpiperazin-1-yl)-2-phenylethanone (PubChem CID 717229) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is 1-(4-methylsulfonylpiperazin-1-yl)-2-phenylethanone.

Molecular Properties

Compound Name1-(4-methylsulfonylpiperazin-1-yl)-2-phenylethanone
PubChem CID717229
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name1-(4-methylsulfonylpiperazin-1-yl)-2-phenylethanone
SMILESCS(=O)(=O)N1CCN(C(=O)Cc2ccccc2)CC1
InChIInChI=1S/C13H18N2O3S/c1-19(17,18)15-9-7-14(8-10-15)13(16)11-12-5-3-2-4-6-12/h2-6H,7-11H2,1H3
InChIKeyDQLUZVDSTWHLBP-UHFFFAOYSA-N
XLogP0.33
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfonylpiperazin-1-yl)-2-phenylethanone?
The IUPAC name of 1-(4-methylsulfonylpiperazin-1-yl)-2-phenylethanone (CID 717229) is 1-(4-methylsulfonylpiperazin-1-yl)-2-phenylethanone.
What is the SMILES notation for 1-(4-methylsulfonylpiperazin-1-yl)-2-phenylethanone?
The canonical SMILES for 1-(4-methylsulfonylpiperazin-1-yl)-2-phenylethanone is CS(=O)(=O)N1CCN(C(=O)Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-methylsulfonylpiperazin-1-yl)-2-phenylethanone?
The InChIKey is DQLUZVDSTWHLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-19(17,18)15-9-7-14(8-10-15)13(16)11-12-5-3-2-4-6-12/h2-6H,7-11H2,1H3.
What are the key properties of 1-(4-methylsulfonylpiperazin-1-yl)-2-phenylethanone?
1-(4-methylsulfonylpiperazin-1-yl)-2-phenylethanone has a molecular weight of 282.36 g/mol, XLogP of 0.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonylpiperazin-1-yl)-2-phenylethanone is sourced from PubChem (CID 717229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).