(3E,5E)-1-(4-chlorophenyl)sulfonyl-3,5-bis[(2-fluorophenyl)methylidene]piperidin-4-one

C25H18ClF2NO3S — CID 162649202

IUPAC(3E,5E)-1-(4-chlorophenyl)sulfonyl-3,5-bis[(2-fluorophenyl)methylidene]piperidin-4-one
SMILESO=C1/C(=C/c2ccccc2F)CN(S(=O)(=O)c2ccc(Cl)cc2)C/C1=C\c1ccccc1F
InChIInChI=1S/C25H18ClF2NO3S/c26-21-9-11-22(12-10-21)33(31,32)29-15-19(13-17-5-1-3-7-23(17)27)25(30)20(16-29)14-18-6-2-4-8-24(18)28/h1-14H,15-16H2/b19-13+,20-14+
InChIKeyLFIWOCLCSWFRPL-IWGRKNQJSA-N
MW485.94 g/mol
LogP5.36
Rot. Bonds4

About (3E,5E)-1-(4-chlorophenyl)sulfonyl-3,5-bis[(2-fluorophenyl)methylidene]piperidin-4-one

(3E,5E)-1-(4-chlorophenyl)sulfonyl-3,5-bis[(2-fluorophenyl)methylidene]piperidin-4-one (PubChem CID 162649202) has the molecular formula C25H18ClF2NO3S and a molecular weight of 485.94 g/mol. Its IUPAC name is (3E,5E)-1-(4-chlorophenyl)sulfonyl-3,5-bis[(2-fluorophenyl)methylidene]piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-1-(4-chlorophenyl)sulfonyl-3,5-bis[(2-fluorophenyl)methylidene]piperidin-4-one
PubChem CID162649202
Molecular FormulaC25H18ClF2NO3S
Molecular Weight485.94 g/mol
Exact Mass485.07
IUPAC Name(3E,5E)-1-(4-chlorophenyl)sulfonyl-3,5-bis[(2-fluorophenyl)methylidene]piperidin-4-one
SMILESO=C1/C(=C/c2ccccc2F)CN(S(=O)(=O)c2ccc(Cl)cc2)C/C1=C\c1ccccc1F
InChIInChI=1S/C25H18ClF2NO3S/c26-21-9-11-22(12-10-21)33(31,32)29-15-19(13-17-5-1-3-7-23(17)27)25(30)20(16-29)14-18-6-2-4-8-24(18)28/h1-14H,15-16H2/b19-13+,20-14+
InChIKeyLFIWOCLCSWFRPL-IWGRKNQJSA-N
XLogP5.36
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.94
LogP ≤ 55.36
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-(4-chlorophenyl)sulfonyl-3,5-bis[(2-fluorophenyl)methylidene]piperidin-4-one?
The IUPAC name of (3E,5E)-1-(4-chlorophenyl)sulfonyl-3,5-bis[(2-fluorophenyl)methylidene]piperidin-4-one (CID 162649202) is (3E,5E)-1-(4-chlorophenyl)sulfonyl-3,5-bis[(2-fluorophenyl)methylidene]piperidin-4-one.
What is the SMILES notation for (3E,5E)-1-(4-chlorophenyl)sulfonyl-3,5-bis[(2-fluorophenyl)methylidene]piperidin-4-one?
The canonical SMILES for (3E,5E)-1-(4-chlorophenyl)sulfonyl-3,5-bis[(2-fluorophenyl)methylidene]piperidin-4-one is O=C1/C(=C/c2ccccc2F)CN(S(=O)(=O)c2ccc(Cl)cc2)C/C1=C\c1ccccc1F.
What is the InChIKey of (3E,5E)-1-(4-chlorophenyl)sulfonyl-3,5-bis[(2-fluorophenyl)methylidene]piperidin-4-one?
The InChIKey is LFIWOCLCSWFRPL-IWGRKNQJSA-N. The full InChI is InChI=1S/C25H18ClF2NO3S/c26-21-9-11-22(12-10-21)33(31,32)29-15-19(13-17-5-1-3-7-23(17)27)25(30)20(16-29)14-18-6-2-4-8-24(18)28/h1-14H,15-16H2/b19-13+,20-14+.
What are the key properties of (3E,5E)-1-(4-chlorophenyl)sulfonyl-3,5-bis[(2-fluorophenyl)methylidene]piperidin-4-one?
(3E,5E)-1-(4-chlorophenyl)sulfonyl-3,5-bis[(2-fluorophenyl)methylidene]piperidin-4-one has a molecular weight of 485.94 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-1-(4-chlorophenyl)sulfonyl-3,5-bis[(2-fluorophenyl)methylidene]piperidin-4-one is sourced from PubChem (CID 162649202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).