(E)-3-(4-fluorophenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one

C17H17FN2O3S2 — CID 8924480

IUPAC(E)-3-(4-fluorophenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(F)cc1)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C17H17FN2O3S2/c18-15-6-3-14(4-7-15)5-8-16(21)19-9-11-20(12-10-19)25(22,23)17-2-1-13-24-17/h1-8,13H,9-12H2/b8-5+
InChIKeyHPVITGQPASWXNP-VMPITWQZSA-N
MW380.47 g/mol
LogP2.43
Rot. Bonds4

About (E)-3-(4-fluorophenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one

(E)-3-(4-fluorophenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 8924480) has the molecular formula C17H17FN2O3S2 and a molecular weight of 380.47 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one
PubChem CID8924480
Molecular FormulaC17H17FN2O3S2
Molecular Weight380.47 g/mol
Exact Mass380.07
IUPAC Name(E)-3-(4-fluorophenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(F)cc1)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C17H17FN2O3S2/c18-15-6-3-14(4-7-15)5-8-16(21)19-9-11-20(12-10-19)25(22,23)17-2-1-13-24-17/h1-8,13H,9-12H2/b8-5+
InChIKeyHPVITGQPASWXNP-VMPITWQZSA-N
XLogP2.43
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 52.43
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluorophenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-fluorophenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one (CID 8924480) is (E)-3-(4-fluorophenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-fluorophenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one is O=C(/C=C/c1ccc(F)cc1)N1CCN(S(=O)(=O)c2cccs2)CC1.
What is the InChIKey of (E)-3-(4-fluorophenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is HPVITGQPASWXNP-VMPITWQZSA-N. The full InChI is InChI=1S/C17H17FN2O3S2/c18-15-6-3-14(4-7-15)5-8-16(21)19-9-11-20(12-10-19)25(22,23)17-2-1-13-24-17/h1-8,13H,9-12H2/b8-5+.
What are the key properties of (E)-3-(4-fluorophenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one?
(E)-3-(4-fluorophenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 380.47 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorophenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 8924480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).