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

C21H21FN2O3S — CID 2674674

IUPAC(E)-3-(4-fluorophenyl)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(F)cc1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C21H21FN2O3S/c22-20-9-6-19(7-10-20)8-11-21(25)23-13-15-24(16-14-23)28(26,27)17-12-18-4-2-1-3-5-18/h1-12,17H,13-16H2/b11-8+,17-12+
InChIKeyQNZBNOFPZQVELT-OENGIGCFSA-N
MW400.48 g/mol
LogP2.98
Rot. Bonds5

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

(E)-3-(4-fluorophenyl)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 2674674) has the molecular formula C21H21FN2O3S and a molecular weight of 400.48 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one
PubChem CID2674674
Molecular FormulaC21H21FN2O3S
Molecular Weight400.48 g/mol
Exact Mass400.13
IUPAC Name(E)-3-(4-fluorophenyl)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(F)cc1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C21H21FN2O3S/c22-20-9-6-19(7-10-20)8-11-21(25)23-13-15-24(16-14-23)28(26,27)17-12-18-4-2-1-3-5-18/h1-12,17H,13-16H2/b11-8+,17-12+
InChIKeyQNZBNOFPZQVELT-OENGIGCFSA-N
XLogP2.98
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.98
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-(4-fluorophenyl)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-fluorophenyl)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one (CID 2674674) is (E)-3-(4-fluorophenyl)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-fluorophenyl)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one is O=C(/C=C/c1ccc(F)cc1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1.
What is the InChIKey of (E)-3-(4-fluorophenyl)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is QNZBNOFPZQVELT-OENGIGCFSA-N. The full InChI is InChI=1S/C21H21FN2O3S/c22-20-9-6-19(7-10-20)8-11-21(25)23-13-15-24(16-14-23)28(26,27)17-12-18-4-2-1-3-5-18/h1-12,17H,13-16H2/b11-8+,17-12+.
What are the key properties of (E)-3-(4-fluorophenyl)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one?
(E)-3-(4-fluorophenyl)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 400.48 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorophenyl)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 2674674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).