4-(2-ethylsulfonylphenyl)-1-(2-methylpropyl)piperazin-2-one

C16H24N2O3S — CID 100665906

IUPAC4-(2-ethylsulfonylphenyl)-1-(2-methylpropyl)piperazin-2-one
SMILESCCS(=O)(=O)c1ccccc1N1CCN(CC(C)C)C(=O)C1
InChIInChI=1S/C16H24N2O3S/c1-4-22(20,21)15-8-6-5-7-14(15)17-9-10-18(11-13(2)3)16(19)12-17/h5-8,13H,4,9-12H2,1-3H3
InChIKeyXDNVOCVANMKBDB-UHFFFAOYSA-N
MW324.45 g/mol
LogP1.78
Rot. Bonds5

About 4-(2-ethylsulfonylphenyl)-1-(2-methylpropyl)piperazin-2-one

4-(2-ethylsulfonylphenyl)-1-(2-methylpropyl)piperazin-2-one (PubChem CID 100665906) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is 4-(2-ethylsulfonylphenyl)-1-(2-methylpropyl)piperazin-2-one.

Molecular Properties

Compound Name4-(2-ethylsulfonylphenyl)-1-(2-methylpropyl)piperazin-2-one
PubChem CID100665906
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Name4-(2-ethylsulfonylphenyl)-1-(2-methylpropyl)piperazin-2-one
SMILESCCS(=O)(=O)c1ccccc1N1CCN(CC(C)C)C(=O)C1
InChIInChI=1S/C16H24N2O3S/c1-4-22(20,21)15-8-6-5-7-14(15)17-9-10-18(11-13(2)3)16(19)12-17/h5-8,13H,4,9-12H2,1-3H3
InChIKeyXDNVOCVANMKBDB-UHFFFAOYSA-N
XLogP1.78
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylsulfonylphenyl)-1-(2-methylpropyl)piperazin-2-one?
The IUPAC name of 4-(2-ethylsulfonylphenyl)-1-(2-methylpropyl)piperazin-2-one (CID 100665906) is 4-(2-ethylsulfonylphenyl)-1-(2-methylpropyl)piperazin-2-one.
What is the SMILES notation for 4-(2-ethylsulfonylphenyl)-1-(2-methylpropyl)piperazin-2-one?
The canonical SMILES for 4-(2-ethylsulfonylphenyl)-1-(2-methylpropyl)piperazin-2-one is CCS(=O)(=O)c1ccccc1N1CCN(CC(C)C)C(=O)C1.
What is the InChIKey of 4-(2-ethylsulfonylphenyl)-1-(2-methylpropyl)piperazin-2-one?
The InChIKey is XDNVOCVANMKBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-4-22(20,21)15-8-6-5-7-14(15)17-9-10-18(11-13(2)3)16(19)12-17/h5-8,13H,4,9-12H2,1-3H3.
What are the key properties of 4-(2-ethylsulfonylphenyl)-1-(2-methylpropyl)piperazin-2-one?
4-(2-ethylsulfonylphenyl)-1-(2-methylpropyl)piperazin-2-one has a molecular weight of 324.45 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylsulfonylphenyl)-1-(2-methylpropyl)piperazin-2-one is sourced from PubChem (CID 100665906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).