1-(4-methylsulfonylpiperazin-1-yl)-3-phenylpropan-1-one

C14H20N2O3S — CID 2970462

IUPAC1-(4-methylsulfonylpiperazin-1-yl)-3-phenylpropan-1-one
SMILESCS(=O)(=O)N1CCN(C(=O)CCc2ccccc2)CC1
InChIInChI=1S/C14H20N2O3S/c1-20(18,19)16-11-9-15(10-12-16)14(17)8-7-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3
InChIKeyLPVNNCVGKXMING-UHFFFAOYSA-N
MW296.39 g/mol
LogP0.72
Rot. Bonds4

About 1-(4-methylsulfonylpiperazin-1-yl)-3-phenylpropan-1-one

1-(4-methylsulfonylpiperazin-1-yl)-3-phenylpropan-1-one (PubChem CID 2970462) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 1-(4-methylsulfonylpiperazin-1-yl)-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-(4-methylsulfonylpiperazin-1-yl)-3-phenylpropan-1-one
PubChem CID2970462
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name1-(4-methylsulfonylpiperazin-1-yl)-3-phenylpropan-1-one
SMILESCS(=O)(=O)N1CCN(C(=O)CCc2ccccc2)CC1
InChIInChI=1S/C14H20N2O3S/c1-20(18,19)16-11-9-15(10-12-16)14(17)8-7-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3
InChIKeyLPVNNCVGKXMING-UHFFFAOYSA-N
XLogP0.72
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 50.72
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)-3-phenylpropan-1-one?
The IUPAC name of 1-(4-methylsulfonylpiperazin-1-yl)-3-phenylpropan-1-one (CID 2970462) is 1-(4-methylsulfonylpiperazin-1-yl)-3-phenylpropan-1-one.
What is the SMILES notation for 1-(4-methylsulfonylpiperazin-1-yl)-3-phenylpropan-1-one?
The canonical SMILES for 1-(4-methylsulfonylpiperazin-1-yl)-3-phenylpropan-1-one is CS(=O)(=O)N1CCN(C(=O)CCc2ccccc2)CC1.
What is the InChIKey of 1-(4-methylsulfonylpiperazin-1-yl)-3-phenylpropan-1-one?
The InChIKey is LPVNNCVGKXMING-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-20(18,19)16-11-9-15(10-12-16)14(17)8-7-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3.
What are the key properties of 1-(4-methylsulfonylpiperazin-1-yl)-3-phenylpropan-1-one?
1-(4-methylsulfonylpiperazin-1-yl)-3-phenylpropan-1-one has a molecular weight of 296.39 g/mol, XLogP of 0.72, 4 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)-3-phenylpropan-1-one is sourced from PubChem (CID 2970462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).