(3Z,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-ethenylsulfonylpiperidin-4-one

C21H15F4NO3S — CID 139372019

IUPAC(3Z,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-ethenylsulfonylpiperidin-4-one
SMILESC=CS(=O)(=O)N1C/C(=C/c2ccc(F)c(F)c2)C(=O)/C(=C/c2ccc(F)c(F)c2)C1
InChIInChI=1S/C21H15F4NO3S/c1-2-30(28,29)26-11-15(7-13-3-5-17(22)19(24)9-13)21(27)16(12-26)8-14-4-6-18(23)20(25)10-14/h2-10H,1,11-12H2/b15-7-,16-8+
InChIKeyAWCFNAVGVSSLGQ-BSHIDLADSA-N
MW437.41 g/mol
LogP4.07
Rot. Bonds4

About (3Z,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-ethenylsulfonylpiperidin-4-one

(3Z,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-ethenylsulfonylpiperidin-4-one (PubChem CID 139372019) has the molecular formula C21H15F4NO3S and a molecular weight of 437.41 g/mol. Its IUPAC name is (3Z,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-ethenylsulfonylpiperidin-4-one.

Molecular Properties

Compound Name(3Z,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-ethenylsulfonylpiperidin-4-one
PubChem CID139372019
Molecular FormulaC21H15F4NO3S
Molecular Weight437.41 g/mol
Exact Mass437.07
IUPAC Name(3Z,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-ethenylsulfonylpiperidin-4-one
SMILESC=CS(=O)(=O)N1C/C(=C/c2ccc(F)c(F)c2)C(=O)/C(=C/c2ccc(F)c(F)c2)C1
InChIInChI=1S/C21H15F4NO3S/c1-2-30(28,29)26-11-15(7-13-3-5-17(22)19(24)9-13)21(27)16(12-26)8-14-4-6-18(23)20(25)10-14/h2-10H,1,11-12H2/b15-7-,16-8+
InChIKeyAWCFNAVGVSSLGQ-BSHIDLADSA-N
XLogP4.07
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.41
LogP ≤ 54.07
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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Related Compounds

(3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-1-methylpiperidin-4-one
CID 2327494
(3e,5e)-3,5-Bis(2-fluorobenzylidene)-1-ethyl-piperidin-4-one
CID 20416687
(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-methylpiperidin-4-one
CID 23947491
(3E,5E)-1-ethyl-3,5-bis[(4-fluorophenyl)methylidene]piperidin-4-one
CID 15507192
(3E,5E)-1-ethyl-3,5-bis[(2,4,5-trifluorophenyl)methylidene]piperidin-4-one
CID 137637999
(3E,5E)-3,5-bis[(2,4-difluorophenyl)methylidene]-1-ethylpiperidin-4-one
CID 137639841
(3E,5E)-3,5-bis[(3,5-difluorophenyl)methylidene]-1-ethylpiperidin-4-one
CID 137641660
(3E,5E)-1-methyl-3,5-bis[(2,4,6-trifluorophenyl)methylidene]piperidin-4-one
CID 137652705
(3E,5E)-1-methyl-3,5-bis[(2,4,5-trifluorophenyl)methylidene]piperidin-4-one
CID 137657470
(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-1-methylpiperidin-4-one
CID 1928589
(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one
CID 73052667
(3E,5E)-1-(benzenesulfonyl)-3,5-bis[(4-fluorophenyl)methylidene]piperidin-4-one
CID 73052986

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-ethenylsulfonylpiperidin-4-one?
The IUPAC name of (3Z,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-ethenylsulfonylpiperidin-4-one (CID 139372019) is (3Z,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-ethenylsulfonylpiperidin-4-one.
What is the SMILES notation for (3Z,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-ethenylsulfonylpiperidin-4-one?
The canonical SMILES for (3Z,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-ethenylsulfonylpiperidin-4-one is C=CS(=O)(=O)N1C/C(=C/c2ccc(F)c(F)c2)C(=O)/C(=C/c2ccc(F)c(F)c2)C1.
What is the InChIKey of (3Z,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-ethenylsulfonylpiperidin-4-one?
The InChIKey is AWCFNAVGVSSLGQ-BSHIDLADSA-N. The full InChI is InChI=1S/C21H15F4NO3S/c1-2-30(28,29)26-11-15(7-13-3-5-17(22)19(24)9-13)21(27)16(12-26)8-14-4-6-18(23)20(25)10-14/h2-10H,1,11-12H2/b15-7-,16-8+.
What are the key properties of (3Z,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-ethenylsulfonylpiperidin-4-one?
(3Z,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-ethenylsulfonylpiperidin-4-one has a molecular weight of 437.41 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-ethenylsulfonylpiperidin-4-one is sourced from PubChem (CID 139372019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).