(E)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]but-2-en-1-one

C14H17FN2O3S — CID 9369520

IUPAC(E)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]but-2-en-1-one
SMILESC/C=C/C(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C14H17FN2O3S/c1-2-4-14(18)16-7-9-17(10-8-16)21(19,20)13-6-3-5-12(15)11-13/h2-6,11H,7-10H2,1H3/b4-2+
InChIKeyKLTKWYQPELFCCK-DUXPYHPUSA-N
MW312.37 g/mol
LogP1.23
Rot. Bonds3

About (E)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]but-2-en-1-one

(E)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]but-2-en-1-one (PubChem CID 9369520) has the molecular formula C14H17FN2O3S and a molecular weight of 312.37 g/mol. Its IUPAC name is (E)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]but-2-en-1-one
PubChem CID9369520
Molecular FormulaC14H17FN2O3S
Molecular Weight312.37 g/mol
Exact Mass312.09
IUPAC Name(E)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]but-2-en-1-one
SMILESC/C=C/C(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C14H17FN2O3S/c1-2-4-14(18)16-7-9-17(10-8-16)21(19,20)13-6-3-5-12(15)11-13/h2-6,11H,7-10H2,1H3/b4-2+
InChIKeyKLTKWYQPELFCCK-DUXPYHPUSA-N
XLogP1.23
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.23
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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Related Compounds

(E)-3-(2-chlorophenyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 6215005
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-(3-fluorophenyl)prop-2-en-1-one
CID 6215578
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 7769572
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 26558503
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 78781800
(2,4-difluorophenyl)-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 4805726
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(5-methylfuran-2-yl)methanone
CID 9369945
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 9369509
4-(3-fluorophenyl)sulfonyl-N-(4-methylphenyl)piperazine-1-carboxamide
CID 51168489
(E)-1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one
CID 26778338
(E)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]but-2-en-1-one
CID 9496267

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]but-2-en-1-one (CID 9369520) is (E)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]but-2-en-1-one is C/C=C/C(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1.
What is the InChIKey of (E)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]but-2-en-1-one?
The InChIKey is KLTKWYQPELFCCK-DUXPYHPUSA-N. The full InChI is InChI=1S/C14H17FN2O3S/c1-2-4-14(18)16-7-9-17(10-8-16)21(19,20)13-6-3-5-12(15)11-13/h2-6,11H,7-10H2,1H3/b4-2+.
What are the key properties of (E)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]but-2-en-1-one?
(E)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]but-2-en-1-one has a molecular weight of 312.37 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]but-2-en-1-one is sourced from PubChem (CID 9369520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).