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

C24H18FN3O5S — CID 155531161

IUPAC(3E,5E)-3-[(2-fluorophenyl)methylidene]-1-(4-nitrophenyl)sulfonyl-5-(pyridin-4-ylmethylidene)piperidin-4-one
SMILESO=C1/C(=C/c2ccncc2)CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C/C1=C\c1ccccc1F
InChIInChI=1S/C24H18FN3O5S/c25-23-4-2-1-3-18(23)14-20-16-27(15-19(24(20)29)13-17-9-11-26-12-10-17)34(32,33)22-7-5-21(6-8-22)28(30)31/h1-14H,15-16H2/b19-13+,20-14+
InChIKeyHTQIYWOBSCPMIF-IWGRKNQJSA-N
MW479.49 g/mol
LogP3.87
Rot. Bonds5

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

(3E,5E)-3-[(2-fluorophenyl)methylidene]-1-(4-nitrophenyl)sulfonyl-5-(pyridin-4-ylmethylidene)piperidin-4-one (PubChem CID 155531161) 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-4-ylmethylidene)piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-3-[(2-fluorophenyl)methylidene]-1-(4-nitrophenyl)sulfonyl-5-(pyridin-4-ylmethylidene)piperidin-4-one
PubChem CID155531161
Molecular FormulaC24H18FN3O5S
Molecular Weight479.49 g/mol
Exact Mass479.10
IUPAC Name(3E,5E)-3-[(2-fluorophenyl)methylidene]-1-(4-nitrophenyl)sulfonyl-5-(pyridin-4-ylmethylidene)piperidin-4-one
SMILESO=C1/C(=C/c2ccncc2)CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C/C1=C\c1ccccc1F
InChIInChI=1S/C24H18FN3O5S/c25-23-4-2-1-3-18(23)14-20-16-27(15-19(24(20)29)13-17-9-11-26-12-10-17)34(32,33)22-7-5-21(6-8-22)28(30)31/h1-14H,15-16H2/b19-13+,20-14+
InChIKeyHTQIYWOBSCPMIF-IWGRKNQJSA-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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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3-[(2-fluorophenyl)methylidene]-1-(4-nitrophenyl)sulfonyl-5-(pyridin-4-ylmethylidene)piperidin-4-one?
The IUPAC name of (3E,5E)-3-[(2-fluorophenyl)methylidene]-1-(4-nitrophenyl)sulfonyl-5-(pyridin-4-ylmethylidene)piperidin-4-one (CID 155531161) is (3E,5E)-3-[(2-fluorophenyl)methylidene]-1-(4-nitrophenyl)sulfonyl-5-(pyridin-4-ylmethylidene)piperidin-4-one.
What is the SMILES notation for (3E,5E)-3-[(2-fluorophenyl)methylidene]-1-(4-nitrophenyl)sulfonyl-5-(pyridin-4-ylmethylidene)piperidin-4-one?
The canonical SMILES for (3E,5E)-3-[(2-fluorophenyl)methylidene]-1-(4-nitrophenyl)sulfonyl-5-(pyridin-4-ylmethylidene)piperidin-4-one is O=C1/C(=C/c2ccncc2)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-4-ylmethylidene)piperidin-4-one?
The InChIKey is HTQIYWOBSCPMIF-IWGRKNQJSA-N. The full InChI is InChI=1S/C24H18FN3O5S/c25-23-4-2-1-3-18(23)14-20-16-27(15-19(24(20)29)13-17-9-11-26-12-10-17)34(32,33)22-7-5-21(6-8-22)28(30)31/h1-14H,15-16H2/b19-13+,20-14+.
What are the key properties of (3E,5E)-3-[(2-fluorophenyl)methylidene]-1-(4-nitrophenyl)sulfonyl-5-(pyridin-4-ylmethylidene)piperidin-4-one?
(3E,5E)-3-[(2-fluorophenyl)methylidene]-1-(4-nitrophenyl)sulfonyl-5-(pyridin-4-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-4-ylmethylidene)piperidin-4-one is sourced from PubChem (CID 155531161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).