(E)-3-(furan-2-yl)-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one

C12H16N2O4S — CID 45497154

IUPAC(E)-3-(furan-2-yl)-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one
SMILESCS(=O)(=O)N1CCN(C(=O)/C=C/c2ccco2)CC1
InChIInChI=1S/C12H16N2O4S/c1-19(16,17)14-8-6-13(7-9-14)12(15)5-4-11-3-2-10-18-11/h2-5,10H,6-9H2,1H3/b5-4+
InChIKeyJIXZFBXBLICOLN-SNAWJCMRSA-N
MW284.34 g/mol
LogP0.40
Rot. Bonds3

About (E)-3-(furan-2-yl)-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one

(E)-3-(furan-2-yl)-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 45497154) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is (E)-3-(furan-2-yl)-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(furan-2-yl)-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one
PubChem CID45497154
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name(E)-3-(furan-2-yl)-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one
SMILESCS(=O)(=O)N1CCN(C(=O)/C=C/c2ccco2)CC1
InChIInChI=1S/C12H16N2O4S/c1-19(16,17)14-8-6-13(7-9-14)12(15)5-4-11-3-2-10-18-11/h2-5,10H,6-9H2,1H3/b5-4+
InChIKeyJIXZFBXBLICOLN-SNAWJCMRSA-N
XLogP0.40
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(furan-2-yl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 963828
(E)-3-(furan-2-yl)-1-(4-methylsulfonylpiperidin-1-yl)prop-2-en-1-one
CID 71805643
3-(furan-2-yl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 78288616
(E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 7998231
(E)-3-(furan-2-yl)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one
CID 17485902
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 4805717
(E)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 6215537
(E)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 6215258
3-(furan-2-yl)-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 4780868
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 4820387
2-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 6215093
(E)-3-(furan-2-yl)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 26680823

Frequently Asked Questions

What is the IUPAC name of (E)-3-(furan-2-yl)-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(furan-2-yl)-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one (CID 45497154) is (E)-3-(furan-2-yl)-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(furan-2-yl)-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(furan-2-yl)-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one is CS(=O)(=O)N1CCN(C(=O)/C=C/c2ccco2)CC1.
What is the InChIKey of (E)-3-(furan-2-yl)-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is JIXZFBXBLICOLN-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-19(16,17)14-8-6-13(7-9-14)12(15)5-4-11-3-2-10-18-11/h2-5,10H,6-9H2,1H3/b5-4+.
What are the key properties of (E)-3-(furan-2-yl)-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one?
(E)-3-(furan-2-yl)-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 284.34 g/mol, XLogP of 0.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(furan-2-yl)-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 45497154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).