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

C22H25FN2O3S — CID 2677523

IUPAC(E)-3-(4-fluorophenyl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
SMILESCC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C22H25FN2O3S/c1-17(2)19-6-10-21(11-7-19)29(27,28)25-15-13-24(14-16-25)22(26)12-5-18-3-8-20(23)9-4-18/h3-12,17H,13-16H2,1-2H3/b12-5+
InChIKeyAHIUYDSHAQAYPD-LFYBBSHMSA-N
MW416.52 g/mol
LogP3.50
Rot. Bonds5

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

(E)-3-(4-fluorophenyl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 2677523) has the molecular formula C22H25FN2O3S and a molecular weight of 416.52 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
PubChem CID2677523
Molecular FormulaC22H25FN2O3S
Molecular Weight416.52 g/mol
Exact Mass416.16
IUPAC Name(E)-3-(4-fluorophenyl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
SMILESCC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C22H25FN2O3S/c1-17(2)19-6-10-21(11-7-19)29(27,28)25-15-13-24(14-16-25)22(26)12-5-18-3-8-20(23)9-4-18/h3-12,17H,13-16H2,1-2H3/b12-5+
InChIKeyAHIUYDSHAQAYPD-LFYBBSHMSA-N
XLogP3.50
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.50
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

1,4-Bis[(4-methylphenyl)sulfonyl]tetrahydropyrazine-2,5-dione
CID 285263
1-(3-Fluorobenzoyl)-4-[(4-isopropylphenyl)sulfonyl]piperazine
CID 3237315
Cyclohexyl-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone
CID 3874660
1-[4-(4-Chlorophenyl)sulfonylpiperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 3949231
(2E)-3-(4-Fluorophenyl)-1-[4-[(4-methylphenyl)sulfonyl]-1-piperazinyl]-2-propen-1-one
CID 2634530
(E)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 2634560
(E)-1-(4-benzylsulfonylpiperazin-1-yl)-3-(4-fluorophenyl)prop-2-en-1-one
CID 9299233
(E)-3-(4-fluorophenyl)-1-[4-(2-phenylethylsulfonyl)piperazin-1-yl]prop-2-en-1-one
CID 71295884
(E)-1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 71295891
2-(4-Fluorophenyl)sulfanyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 2629186
(E)-3-(4-fluorophenyl)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 2674674
1-[(4-fluorophenyl)sulfonyl]-4-[(2E)-3-phenylprop-2-enoyl]piperazine
CID 6258671

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluorophenyl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-fluorophenyl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one (CID 2677523) is (E)-3-(4-fluorophenyl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-fluorophenyl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one is CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of (E)-3-(4-fluorophenyl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is AHIUYDSHAQAYPD-LFYBBSHMSA-N. The full InChI is InChI=1S/C22H25FN2O3S/c1-17(2)19-6-10-21(11-7-19)29(27,28)25-15-13-24(14-16-25)22(26)12-5-18-3-8-20(23)9-4-18/h3-12,17H,13-16H2,1-2H3/b12-5+.
What are the key properties of (E)-3-(4-fluorophenyl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
(E)-3-(4-fluorophenyl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 416.52 g/mol, XLogP of 3.50, 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-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 2677523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).