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

C24H18FN3O5S — CID 155524149

IUPAC(3E,5E)-3-[(2-fluorophenyl)methylidene]-1-(4-nitrophenyl)sulfonyl-5-(pyridin-3-ylmethylidene)piperidin-4-one
SMILESO=C1/C(=C/c2cccnc2)CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C/C1=C\c1ccccc1F
InChIInChI=1S/C24H18FN3O5S/c25-23-6-2-1-5-18(23)13-20-16-27(15-19(24(20)29)12-17-4-3-11-26-14-17)34(32,33)22-9-7-21(8-10-22)28(30)31/h1-14H,15-16H2/b19-12+,20-13+
InChIKeyDUYZEUYBQGSQLB-KVOOEGMKSA-N
MW479.49 g/mol
LogP3.87
Rot. Bonds5

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

(3E,5E)-3-[(2-fluorophenyl)methylidene]-1-(4-nitrophenyl)sulfonyl-5-(pyridin-3-ylmethylidene)piperidin-4-one (PubChem CID 155524149) has the molecular formula C24H18FN3O5S and a molecular weight of 479.49 g/mol. Its IUPAC name is (3E,5E)-3-[(2-fluorophenyl)methylidene]-1-(4-nitrophenyl)sulfonyl-5-(pyridin-3-ylmethylidene)piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-3-[(2-fluorophenyl)methylidene]-1-(4-nitrophenyl)sulfonyl-5-(pyridin-3-ylmethylidene)piperidin-4-one
PubChem CID155524149
Molecular FormulaC24H18FN3O5S
Molecular Weight479.49 g/mol
Exact Mass479.10
IUPAC Name(3E,5E)-3-[(2-fluorophenyl)methylidene]-1-(4-nitrophenyl)sulfonyl-5-(pyridin-3-ylmethylidene)piperidin-4-one
SMILESO=C1/C(=C/c2cccnc2)CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C/C1=C\c1ccccc1F
InChIInChI=1S/C24H18FN3O5S/c25-23-6-2-1-5-18(23)13-20-16-27(15-19(24(20)29)12-17-4-3-11-26-14-17)34(32,33)22-9-7-21(8-10-22)28(30)31/h1-14H,15-16H2/b19-12+,20-13+
InChIKeyDUYZEUYBQGSQLB-KVOOEGMKSA-N
XLogP3.87
TPSA110.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-nitro-N-[(2-oxo-1,2-dihydroquinolin-3-yl)methyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 4911163
(3E,5E)-3-[(2-fluorophenyl)methylidene]-5-(pyridin-4-ylmethylidene)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one
CID 155512831
(3E,5E)-1-(4-fluorophenyl)sulfonyl-3-(pyridin-4-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
CID 155516341
(3E,5E)-1-(benzenesulfonyl)-3-[(2-fluorophenyl)methylidene]-5-(pyridin-4-ylmethylidene)piperidin-4-one
CID 155520887
4-[(3E,5E)-3-[(2-fluorophenyl)methylidene]-4-oxo-5-(pyridin-3-ylmethylidene)piperidin-1-yl]sulfonylbenzonitrile
CID 155524271
(3E,5E)-1-(benzenesulfonyl)-3-(pyridin-4-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
CID 155526328
4-[(3E,5E)-3-[(2-fluorophenyl)methylidene]-4-oxo-5-(pyridin-4-ylmethylidene)piperidin-1-yl]sulfonylbenzonitrile
CID 155526890
(3E,5E)-3-(pyridin-4-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one
CID 155527585
(3E,5E)-3-[(2-fluoro-5-nitrophenyl)methylidene]-1-methyl-5-(pyridin-3-ylmethylidene)piperidin-4-one
CID 155529921
(3E,5E)-3-[(2-fluorophenyl)methylidene]-1-(4-nitrophenyl)sulfonyl-5-(pyridin-4-ylmethylidene)piperidin-4-one
CID 155531161
(3E,5E)-1-(benzenesulfonyl)-3-[(2-fluorophenyl)methylidene]-5-(pyridin-3-ylmethylidene)piperidin-4-one
CID 155535447
(3E,5E)-1-(4-bromophenyl)sulfonyl-3-[(2-fluorophenyl)methylidene]-5-(pyridin-3-ylmethylidene)piperidin-4-one
CID 155539574

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3-[(2-fluorophenyl)methylidene]-1-(4-nitrophenyl)sulfonyl-5-(pyridin-3-ylmethylidene)piperidin-4-one?
The IUPAC name of (3E,5E)-3-[(2-fluorophenyl)methylidene]-1-(4-nitrophenyl)sulfonyl-5-(pyridin-3-ylmethylidene)piperidin-4-one (CID 155524149) is (3E,5E)-3-[(2-fluorophenyl)methylidene]-1-(4-nitrophenyl)sulfonyl-5-(pyridin-3-ylmethylidene)piperidin-4-one.
What is the SMILES notation for (3E,5E)-3-[(2-fluorophenyl)methylidene]-1-(4-nitrophenyl)sulfonyl-5-(pyridin-3-ylmethylidene)piperidin-4-one?
The canonical SMILES for (3E,5E)-3-[(2-fluorophenyl)methylidene]-1-(4-nitrophenyl)sulfonyl-5-(pyridin-3-ylmethylidene)piperidin-4-one is O=C1/C(=C/c2cccnc2)CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C/C1=C\c1ccccc1F.
What is the InChIKey of (3E,5E)-3-[(2-fluorophenyl)methylidene]-1-(4-nitrophenyl)sulfonyl-5-(pyridin-3-ylmethylidene)piperidin-4-one?
The InChIKey is DUYZEUYBQGSQLB-KVOOEGMKSA-N. The full InChI is InChI=1S/C24H18FN3O5S/c25-23-6-2-1-5-18(23)13-20-16-27(15-19(24(20)29)12-17-4-3-11-26-14-17)34(32,33)22-9-7-21(8-10-22)28(30)31/h1-14H,15-16H2/b19-12+,20-13+.
What are the key properties of (3E,5E)-3-[(2-fluorophenyl)methylidene]-1-(4-nitrophenyl)sulfonyl-5-(pyridin-3-ylmethylidene)piperidin-4-one?
(3E,5E)-3-[(2-fluorophenyl)methylidene]-1-(4-nitrophenyl)sulfonyl-5-(pyridin-3-ylmethylidene)piperidin-4-one has a molecular weight of 479.49 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3-[(2-fluorophenyl)methylidene]-1-(4-nitrophenyl)sulfonyl-5-(pyridin-3-ylmethylidene)piperidin-4-one is sourced from PubChem (CID 155524149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).