(3E,5E)-1-(benzenesulfonyl)-3-[(2-fluorophenyl)methylidene]-5-(pyridin-4-ylmethylidene)piperidin-4-one

C24H19FN2O3S — CID 155520887

IUPAC(3E,5E)-1-(benzenesulfonyl)-3-[(2-fluorophenyl)methylidene]-5-(pyridin-4-ylmethylidene)piperidin-4-one
SMILESO=C1/C(=C/c2ccncc2)CN(S(=O)(=O)c2ccccc2)C/C1=C\c1ccccc1F
InChIInChI=1S/C24H19FN2O3S/c25-23-9-5-4-6-19(23)15-21-17-27(31(29,30)22-7-2-1-3-8-22)16-20(24(21)28)14-18-10-12-26-13-11-18/h1-15H,16-17H2/b20-14+,21-15+
InChIKeyMQNZPCAFRDJPRY-OZNQKUEASA-N
MW434.49 g/mol
LogP3.96
Rot. Bonds4

About (3E,5E)-1-(benzenesulfonyl)-3-[(2-fluorophenyl)methylidene]-5-(pyridin-4-ylmethylidene)piperidin-4-one

(3E,5E)-1-(benzenesulfonyl)-3-[(2-fluorophenyl)methylidene]-5-(pyridin-4-ylmethylidene)piperidin-4-one (PubChem CID 155520887) has the molecular formula C24H19FN2O3S and a molecular weight of 434.49 g/mol. Its IUPAC name is (3E,5E)-1-(benzenesulfonyl)-3-[(2-fluorophenyl)methylidene]-5-(pyridin-4-ylmethylidene)piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-1-(benzenesulfonyl)-3-[(2-fluorophenyl)methylidene]-5-(pyridin-4-ylmethylidene)piperidin-4-one
PubChem CID155520887
Molecular FormulaC24H19FN2O3S
Molecular Weight434.49 g/mol
Exact Mass434.11
IUPAC Name(3E,5E)-1-(benzenesulfonyl)-3-[(2-fluorophenyl)methylidene]-5-(pyridin-4-ylmethylidene)piperidin-4-one
SMILESO=C1/C(=C/c2ccncc2)CN(S(=O)(=O)c2ccccc2)C/C1=C\c1ccccc1F
InChIInChI=1S/C24H19FN2O3S/c25-23-9-5-4-6-19(23)15-21-17-27(31(29,30)22-7-2-1-3-8-22)16-20(24(21)28)14-18-10-12-26-13-11-18/h1-15H,16-17H2/b20-14+,21-15+
InChIKeyMQNZPCAFRDJPRY-OZNQKUEASA-N
XLogP3.96
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

(E)-N-[6-[3-[(4-fluorophenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide
CID 155565565
N,N-dimethyl-4-[(E)-3-pyridin-3-ylprop-2-enoyl]benzenesulfonamide
CID 16304783
8a-(4-(pyridin-4-yl)benzyl)-2-(4-tert-butylphenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 44442984
[4-(4-Fluorophenyl)sulfonylpiperazin-1-yl]-pyridin-4-ylmethanone
CID 2710694
9-(Benzenesulfonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecane
CID 3235156
N-(4-fluorobenzyl)-1-(pyridin-3-ylsulfonyl)piperidine-3-carboxamide
CID 3242560
[4-(2-Fluorophenyl)sulfonylpiperazin-1-yl]-pyridin-4-ylmethanone
CID 2608467
3-[1-(4-Fluorophenyl)sulfonylpiperidin-2-yl]pyridine
CID 2894220
(3E)-2-benzyl-3-(pyridin-2-ylmethylidene)-2,3-dihydro-4H-1,2-benzothiazin-4-one 1,1-dioxide
CID 16422852
(3E)-2-(2-phenylethyl)-3-(pyridin-2-ylmethylidene)-2,3-dihydro-4H-1,2-benzothiazin-4-one 1,1-dioxide
CID 17591332
2-[Benzyl-(4-fluoro-benzenesulfonyl)-amino]-N-pyridin-4-ylmethyl-acetamide
CID 1145344
4-acetyl-N-ethyl-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 2560825

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-1-(benzenesulfonyl)-3-[(2-fluorophenyl)methylidene]-5-(pyridin-4-ylmethylidene)piperidin-4-one?
The IUPAC name of (3E,5E)-1-(benzenesulfonyl)-3-[(2-fluorophenyl)methylidene]-5-(pyridin-4-ylmethylidene)piperidin-4-one (CID 155520887) is (3E,5E)-1-(benzenesulfonyl)-3-[(2-fluorophenyl)methylidene]-5-(pyridin-4-ylmethylidene)piperidin-4-one.
What is the SMILES notation for (3E,5E)-1-(benzenesulfonyl)-3-[(2-fluorophenyl)methylidene]-5-(pyridin-4-ylmethylidene)piperidin-4-one?
The canonical SMILES for (3E,5E)-1-(benzenesulfonyl)-3-[(2-fluorophenyl)methylidene]-5-(pyridin-4-ylmethylidene)piperidin-4-one is O=C1/C(=C/c2ccncc2)CN(S(=O)(=O)c2ccccc2)C/C1=C\c1ccccc1F.
What is the InChIKey of (3E,5E)-1-(benzenesulfonyl)-3-[(2-fluorophenyl)methylidene]-5-(pyridin-4-ylmethylidene)piperidin-4-one?
The InChIKey is MQNZPCAFRDJPRY-OZNQKUEASA-N. The full InChI is InChI=1S/C24H19FN2O3S/c25-23-9-5-4-6-19(23)15-21-17-27(31(29,30)22-7-2-1-3-8-22)16-20(24(21)28)14-18-10-12-26-13-11-18/h1-15H,16-17H2/b20-14+,21-15+.
What are the key properties of (3E,5E)-1-(benzenesulfonyl)-3-[(2-fluorophenyl)methylidene]-5-(pyridin-4-ylmethylidene)piperidin-4-one?
(3E,5E)-1-(benzenesulfonyl)-3-[(2-fluorophenyl)methylidene]-5-(pyridin-4-ylmethylidene)piperidin-4-one has a molecular weight of 434.49 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-1-(benzenesulfonyl)-3-[(2-fluorophenyl)methylidene]-5-(pyridin-4-ylmethylidene)piperidin-4-one is sourced from PubChem (CID 155520887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).