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

C20H21FN2O3S — CID 2634530

IUPAC(E)-3-(4-fluorophenyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C20H21FN2O3S/c1-16-2-9-19(10-3-16)27(25,26)23-14-12-22(13-15-23)20(24)11-6-17-4-7-18(21)8-5-17/h2-11H,12-15H2,1H3/b11-6+
InChIKeyWDDOFDFZFONIAT-IZZDOVSWSA-N
MW388.46 g/mol
LogP2.68
Rot. Bonds4

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

(E)-3-(4-fluorophenyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 2634530) has the molecular formula C20H21FN2O3S and a molecular weight of 388.46 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
PubChem CID2634530
Molecular FormulaC20H21FN2O3S
Molecular Weight388.46 g/mol
Exact Mass388.13
IUPAC Name(E)-3-(4-fluorophenyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C20H21FN2O3S/c1-16-2-9-19(10-3-16)27(25,26)23-14-12-22(13-15-23)20(24)11-6-17-4-7-18(21)8-5-17/h2-11H,12-15H2,1H3/b11-6+
InChIKeyWDDOFDFZFONIAT-IZZDOVSWSA-N
XLogP2.68
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.68
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-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-fluorophenyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one (CID 2634530) is (E)-3-(4-fluorophenyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-fluorophenyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one is Cc1ccc(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-methylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is WDDOFDFZFONIAT-IZZDOVSWSA-N. The full InChI is InChI=1S/C20H21FN2O3S/c1-16-2-9-19(10-3-16)27(25,26)23-14-12-22(13-15-23)20(24)11-6-17-4-7-18(21)8-5-17/h2-11H,12-15H2,1H3/b11-6+.
What are the key properties of (E)-3-(4-fluorophenyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
(E)-3-(4-fluorophenyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 388.46 g/mol, XLogP of 2.68, 4 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-methylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 2634530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).