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

C20H21FN2O3S — CID 9299233

IUPAC(E)-1-(4-benzylsulfonylpiperazin-1-yl)-3-(4-fluorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(F)cc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C20H21FN2O3S/c21-19-9-6-17(7-10-19)8-11-20(24)22-12-14-23(15-13-22)27(25,26)16-18-4-2-1-3-5-18/h1-11H,12-16H2/b11-8+
InChIKeyODILNOIZSYRGIC-DHZHZOJOSA-N
MW388.46 g/mol
LogP2.51
Rot. Bonds5

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

(E)-1-(4-benzylsulfonylpiperazin-1-yl)-3-(4-fluorophenyl)prop-2-en-1-one (PubChem CID 9299233) has the molecular formula C20H21FN2O3S and a molecular weight of 388.46 g/mol. Its IUPAC name is (E)-1-(4-benzylsulfonylpiperazin-1-yl)-3-(4-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-benzylsulfonylpiperazin-1-yl)-3-(4-fluorophenyl)prop-2-en-1-one
PubChem CID9299233
Molecular FormulaC20H21FN2O3S
Molecular Weight388.46 g/mol
Exact Mass388.13
IUPAC Name(E)-1-(4-benzylsulfonylpiperazin-1-yl)-3-(4-fluorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(F)cc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C20H21FN2O3S/c21-19-9-6-17(7-10-19)8-11-20(24)22-12-14-23(15-13-22)27(25,26)16-18-4-2-1-3-5-18/h1-11H,12-16H2/b11-8+
InChIKeyODILNOIZSYRGIC-DHZHZOJOSA-N
XLogP2.51
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.51
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)-1-(4-benzylsulfonylpiperazin-1-yl)-3-(4-fluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-benzylsulfonylpiperazin-1-yl)-3-(4-fluorophenyl)prop-2-en-1-one (CID 9299233) is (E)-1-(4-benzylsulfonylpiperazin-1-yl)-3-(4-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-benzylsulfonylpiperazin-1-yl)-3-(4-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-benzylsulfonylpiperazin-1-yl)-3-(4-fluorophenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(F)cc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of (E)-1-(4-benzylsulfonylpiperazin-1-yl)-3-(4-fluorophenyl)prop-2-en-1-one?
The InChIKey is ODILNOIZSYRGIC-DHZHZOJOSA-N. The full InChI is InChI=1S/C20H21FN2O3S/c21-19-9-6-17(7-10-19)8-11-20(24)22-12-14-23(15-13-22)27(25,26)16-18-4-2-1-3-5-18/h1-11H,12-16H2/b11-8+.
What are the key properties of (E)-1-(4-benzylsulfonylpiperazin-1-yl)-3-(4-fluorophenyl)prop-2-en-1-one?
(E)-1-(4-benzylsulfonylpiperazin-1-yl)-3-(4-fluorophenyl)prop-2-en-1-one has a molecular weight of 388.46 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-benzylsulfonylpiperazin-1-yl)-3-(4-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 9299233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).