(3E,5E)-3,5-bis[(2,5-difluorophenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one

C26H19F4NO3S — CID 122396742

IUPAC(3E,5E)-3,5-bis[(2,5-difluorophenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one
SMILESCc1ccc(S(=O)(=O)N2C/C(=C\c3cc(F)ccc3F)C(=O)/C(=C/c3cc(F)ccc3F)C2)cc1
InChIInChI=1S/C26H19F4NO3S/c1-16-2-6-23(7-3-16)35(33,34)31-14-19(10-17-12-21(27)4-8-24(17)29)26(32)20(15-31)11-18-13-22(28)5-9-25(18)30/h2-13H,14-15H2,1H3/b19-10+,20-11+
InChIKeyQMDGDQXSYSSXDH-ROUMAOROSA-N
MW501.50 g/mol
LogP5.29
Rot. Bonds4

About (3E,5E)-3,5-bis[(2,5-difluorophenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one

(3E,5E)-3,5-bis[(2,5-difluorophenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one (PubChem CID 122396742) has the molecular formula C26H19F4NO3S and a molecular weight of 501.50 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[(2,5-difluorophenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-3,5-bis[(2,5-difluorophenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one
PubChem CID122396742
Molecular FormulaC26H19F4NO3S
Molecular Weight501.50 g/mol
Exact Mass501.10
IUPAC Name(3E,5E)-3,5-bis[(2,5-difluorophenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one
SMILESCc1ccc(S(=O)(=O)N2C/C(=C\c3cc(F)ccc3F)C(=O)/C(=C/c3cc(F)ccc3F)C2)cc1
InChIInChI=1S/C26H19F4NO3S/c1-16-2-6-23(7-3-16)35(33,34)31-14-19(10-17-12-21(27)4-8-24(17)29)26(32)20(15-31)11-18-13-22(28)5-9-25(18)30/h2-13H,14-15H2,1H3/b19-10+,20-11+
InChIKeyQMDGDQXSYSSXDH-ROUMAOROSA-N
XLogP5.29
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.50
LogP ≤ 55.29
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

1-[1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 6609985
8a-(4-fluorobenzyl)-2-(4-tert-butylphenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 44442957
(3E,5E)-1-ethyl-3,5-bis[[4-(pentafluoro-lambda6-sulfanyl)phenyl]methylidene]piperidin-4-one
CID 137662106
1-[2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 11639374
(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
(3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one
CID 52949594
(3E,5E)-3,5-bis[(3-fluorophenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one
CID 122396743
(3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-1-(4-fluorophenyl)sulfonylpiperidin-4-one
CID 145955155
4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-1-(4-fluorophenyl)sulfonyl-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 145961428
4-[(E)-[(5E)-5-[(2-fluorophenyl)methylidene]-1-(4-fluorophenyl)sulfonyl-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 145961855
(3E,5E)-1-(benzenesulfonyl)-3,5-bis[(3-fluorophenyl)methylidene]piperidin-4-one
CID 162646307

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3,5-bis[(2,5-difluorophenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one?
The IUPAC name of (3E,5E)-3,5-bis[(2,5-difluorophenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one (CID 122396742) is (3E,5E)-3,5-bis[(2,5-difluorophenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one.
What is the SMILES notation for (3E,5E)-3,5-bis[(2,5-difluorophenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one?
The canonical SMILES for (3E,5E)-3,5-bis[(2,5-difluorophenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one is Cc1ccc(S(=O)(=O)N2C/C(=C\c3cc(F)ccc3F)C(=O)/C(=C/c3cc(F)ccc3F)C2)cc1.
What is the InChIKey of (3E,5E)-3,5-bis[(2,5-difluorophenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one?
The InChIKey is QMDGDQXSYSSXDH-ROUMAOROSA-N. The full InChI is InChI=1S/C26H19F4NO3S/c1-16-2-6-23(7-3-16)35(33,34)31-14-19(10-17-12-21(27)4-8-24(17)29)26(32)20(15-31)11-18-13-22(28)5-9-25(18)30/h2-13H,14-15H2,1H3/b19-10+,20-11+.
What are the key properties of (3E,5E)-3,5-bis[(2,5-difluorophenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one?
(3E,5E)-3,5-bis[(2,5-difluorophenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one has a molecular weight of 501.50 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3,5-bis[(2,5-difluorophenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one is sourced from PubChem (CID 122396742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).