1-(4-ethylsulfonylpiperazin-1-yl)prop-2-en-1-one

C9H16N2O3S — CID 136551525

IUPAC1-(4-ethylsulfonylpiperazin-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCN(S(=O)(=O)CC)CC1
InChIInChI=1S/C9H16N2O3S/c1-3-9(12)10-5-7-11(8-6-10)15(13,14)4-2/h3H,1,4-8H2,2H3
InChIKeyKRTLEFRROHMOID-UHFFFAOYSA-N
MW232.30 g/mol
LogP-0.33
Rot. Bonds3

About 1-(4-ethylsulfonylpiperazin-1-yl)prop-2-en-1-one

1-(4-ethylsulfonylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 136551525) has the molecular formula C9H16N2O3S and a molecular weight of 232.30 g/mol. Its IUPAC name is 1-(4-ethylsulfonylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-ethylsulfonylpiperazin-1-yl)prop-2-en-1-one
PubChem CID136551525
Molecular FormulaC9H16N2O3S
Molecular Weight232.30 g/mol
Exact Mass232.09
IUPAC Name1-(4-ethylsulfonylpiperazin-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCN(S(=O)(=O)CC)CC1
InChIInChI=1S/C9H16N2O3S/c1-3-9(12)10-5-7-11(8-6-10)15(13,14)4-2/h3H,1,4-8H2,2H3
InChIKeyKRTLEFRROHMOID-UHFFFAOYSA-N
XLogP-0.33
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 5-0.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylsulfonylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of 1-(4-ethylsulfonylpiperazin-1-yl)prop-2-en-1-one (CID 136551525) is 1-(4-ethylsulfonylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-ethylsulfonylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for 1-(4-ethylsulfonylpiperazin-1-yl)prop-2-en-1-one is C=CC(=O)N1CCN(S(=O)(=O)CC)CC1.
What is the InChIKey of 1-(4-ethylsulfonylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is KRTLEFRROHMOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O3S/c1-3-9(12)10-5-7-11(8-6-10)15(13,14)4-2/h3H,1,4-8H2,2H3.
What are the key properties of 1-(4-ethylsulfonylpiperazin-1-yl)prop-2-en-1-one?
1-(4-ethylsulfonylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 232.30 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-ethylsulfonylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 136551525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).