1-[4-(benzenesulfonyl)piperazin-1-yl]prop-2-en-1-one

C13H16N2O3S — CID 43648382

IUPAC1-[4-(benzenesulfonyl)piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C13H16N2O3S/c1-2-13(16)14-8-10-15(11-9-14)19(17,18)12-6-4-3-5-7-12/h2-7H,1,8-11H2
InChIKeyQGIZVDPFIIPZHX-UHFFFAOYSA-N
MW280.35 g/mol
LogP0.71
Rot. Bonds3

About 1-[4-(benzenesulfonyl)piperazin-1-yl]prop-2-en-1-one

1-[4-(benzenesulfonyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 43648382) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID43648382
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name1-[4-(benzenesulfonyl)piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C13H16N2O3S/c1-2-13(16)14-8-10-15(11-9-14)19(17,18)12-6-4-3-5-7-12/h2-7H,1,8-11H2
InChIKeyQGIZVDPFIIPZHX-UHFFFAOYSA-N
XLogP0.71
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 50.71
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-(benzenesulfonyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]prop-2-en-1-one (CID 43648382) is 1-[4-(benzenesulfonyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-(benzenesulfonyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-(benzenesulfonyl)piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-[4-(benzenesulfonyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is QGIZVDPFIIPZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-2-13(16)14-8-10-15(11-9-14)19(17,18)12-6-4-3-5-7-12/h2-7H,1,8-11H2.
What are the key properties of 1-[4-(benzenesulfonyl)piperazin-1-yl]prop-2-en-1-one?
1-[4-(benzenesulfonyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 280.35 g/mol, XLogP of 0.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 43648382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).