(3E,5E)-1-(benzenesulfonyl)-3,5-bis[(4-fluorophenyl)methylidene]piperidin-4-one

C25H19F2NO3S — CID 73052986

IUPAC(3E,5E)-1-(benzenesulfonyl)-3,5-bis[(4-fluorophenyl)methylidene]piperidin-4-one
SMILESO=C1/C(=C/c2ccc(F)cc2)CN(S(=O)(=O)c2ccccc2)C/C1=C\c1ccc(F)cc1
InChIInChI=1S/C25H19F2NO3S/c26-22-10-6-18(7-11-22)14-20-16-28(32(30,31)24-4-2-1-3-5-24)17-21(25(20)29)15-19-8-12-23(27)13-9-19/h1-15H,16-17H2/b20-14+,21-15+
InChIKeyMRLIEDKLPVITOF-OZNQKUEASA-N
MW451.49 g/mol
LogP4.71
Rot. Bonds4

About (3E,5E)-1-(benzenesulfonyl)-3,5-bis[(4-fluorophenyl)methylidene]piperidin-4-one

(3E,5E)-1-(benzenesulfonyl)-3,5-bis[(4-fluorophenyl)methylidene]piperidin-4-one (PubChem CID 73052986) has the molecular formula C25H19F2NO3S and a molecular weight of 451.49 g/mol. Its IUPAC name is (3E,5E)-1-(benzenesulfonyl)-3,5-bis[(4-fluorophenyl)methylidene]piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-1-(benzenesulfonyl)-3,5-bis[(4-fluorophenyl)methylidene]piperidin-4-one
PubChem CID73052986
Molecular FormulaC25H19F2NO3S
Molecular Weight451.49 g/mol
Exact Mass451.11
IUPAC Name(3E,5E)-1-(benzenesulfonyl)-3,5-bis[(4-fluorophenyl)methylidene]piperidin-4-one
SMILESO=C1/C(=C/c2ccc(F)cc2)CN(S(=O)(=O)c2ccccc2)C/C1=C\c1ccc(F)cc1
InChIInChI=1S/C25H19F2NO3S/c26-22-10-6-18(7-11-22)14-20-16-28(32(30,31)24-4-2-1-3-5-24)17-21(25(20)29)15-19-8-12-23(27)13-9-19/h1-15H,16-17H2/b20-14+,21-15+
InChIKeyMRLIEDKLPVITOF-OZNQKUEASA-N
XLogP4.71
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-1-(benzenesulfonyl)-3,5-bis[(4-fluorophenyl)methylidene]piperidin-4-one?
The IUPAC name of (3E,5E)-1-(benzenesulfonyl)-3,5-bis[(4-fluorophenyl)methylidene]piperidin-4-one (CID 73052986) is (3E,5E)-1-(benzenesulfonyl)-3,5-bis[(4-fluorophenyl)methylidene]piperidin-4-one.
What is the SMILES notation for (3E,5E)-1-(benzenesulfonyl)-3,5-bis[(4-fluorophenyl)methylidene]piperidin-4-one?
The canonical SMILES for (3E,5E)-1-(benzenesulfonyl)-3,5-bis[(4-fluorophenyl)methylidene]piperidin-4-one is O=C1/C(=C/c2ccc(F)cc2)CN(S(=O)(=O)c2ccccc2)C/C1=C\c1ccc(F)cc1.
What is the InChIKey of (3E,5E)-1-(benzenesulfonyl)-3,5-bis[(4-fluorophenyl)methylidene]piperidin-4-one?
The InChIKey is MRLIEDKLPVITOF-OZNQKUEASA-N. The full InChI is InChI=1S/C25H19F2NO3S/c26-22-10-6-18(7-11-22)14-20-16-28(32(30,31)24-4-2-1-3-5-24)17-21(25(20)29)15-19-8-12-23(27)13-9-19/h1-15H,16-17H2/b20-14+,21-15+.
What are the key properties of (3E,5E)-1-(benzenesulfonyl)-3,5-bis[(4-fluorophenyl)methylidene]piperidin-4-one?
(3E,5E)-1-(benzenesulfonyl)-3,5-bis[(4-fluorophenyl)methylidene]piperidin-4-one has a molecular weight of 451.49 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-1-(benzenesulfonyl)-3,5-bis[(4-fluorophenyl)methylidene]piperidin-4-one is sourced from PubChem (CID 73052986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).