(E)-3-phenyl-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one

C20H19F3N2O3S — CID 6212515

IUPAC(E)-3-phenyl-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C20H19F3N2O3S/c21-20(22,23)17-8-4-5-9-18(17)29(27,28)25-14-12-24(13-15-25)19(26)11-10-16-6-2-1-3-7-16/h1-11H,12-15H2/b11-10+
InChIKeyRGHHFNZCVCGJCI-ZHACJKMWSA-N
MW424.44 g/mol
LogP3.25
Rot. Bonds4

About (E)-3-phenyl-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one

(E)-3-phenyl-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 6212515) has the molecular formula C20H19F3N2O3S and a molecular weight of 424.44 g/mol. Its IUPAC name is (E)-3-phenyl-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-phenyl-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one
PubChem CID6212515
Molecular FormulaC20H19F3N2O3S
Molecular Weight424.44 g/mol
Exact Mass424.11
IUPAC Name(E)-3-phenyl-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C20H19F3N2O3S/c21-20(22,23)17-8-4-5-9-18(17)29(27,28)25-14-12-24(13-15-25)19(26)11-10-16-6-2-1-3-7-16/h1-11H,12-15H2/b11-10+
InChIKeyRGHHFNZCVCGJCI-ZHACJKMWSA-N
XLogP3.25
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 53.25
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 (E)-3-phenyl-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-phenyl-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one (CID 6212515) is (E)-3-phenyl-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-phenyl-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-phenyl-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one is O=C(/C=C/c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of (E)-3-phenyl-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is RGHHFNZCVCGJCI-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H19F3N2O3S/c21-20(22,23)17-8-4-5-9-18(17)29(27,28)25-14-12-24(13-15-25)19(26)11-10-16-6-2-1-3-7-16/h1-11H,12-15H2/b11-10+.
What are the key properties of (E)-3-phenyl-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one?
(E)-3-phenyl-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 424.44 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-phenyl-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 6212515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).