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

C26H19F4NO3S — CID 78158196

IUPAC3,5-bis[(3,5-difluorophenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one
SMILESCc1ccc(S(=O)(=O)N2CC(=Cc3cc(F)cc(F)c3)C(=O)C(=Cc3cc(F)cc(F)c3)C2)cc1
InChIInChI=1S/C26H19F4NO3S/c1-16-2-4-25(5-3-16)35(33,34)31-14-19(6-17-8-21(27)12-22(28)9-17)26(32)20(15-31)7-18-10-23(29)13-24(30)11-18/h2-13H,14-15H2,1H3
InChIKeyVEOCDYGHNCQFKS-UHFFFAOYSA-N
MW501.50 g/mol
LogP5.29
Rot. Bonds4

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

3,5-bis[(3,5-difluorophenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one (PubChem CID 78158196) has the molecular formula C26H19F4NO3S and a molecular weight of 501.50 g/mol. Its IUPAC name is 3,5-bis[(3,5-difluorophenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one.

Molecular Properties

Compound Name3,5-bis[(3,5-difluorophenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one
PubChem CID78158196
Molecular FormulaC26H19F4NO3S
Molecular Weight501.50 g/mol
Exact Mass501.10
IUPAC Name3,5-bis[(3,5-difluorophenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one
SMILESCc1ccc(S(=O)(=O)N2CC(=Cc3cc(F)cc(F)c3)C(=O)C(=Cc3cc(F)cc(F)c3)C2)cc1
InChIInChI=1S/C26H19F4NO3S/c1-16-2-4-25(5-3-16)35(33,34)31-14-19(6-17-8-21(27)12-22(28)9-17)26(32)20(15-31)7-18-10-23(29)13-24(30)11-18/h2-13H,14-15H2,1H3
InChIKeyVEOCDYGHNCQFKS-UHFFFAOYSA-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

(3E,5E)-3,5-bis[(4-methylphenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one
CID 73050935
3,5-bis[(4-tert-butylphenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one
CID 140841446
1-(4-methylphenyl)sulfonyl-3,5-bis[(4-propan-2-ylphenyl)methylidene]piperidin-4-one
CID 123255053
(4Z)-3-[bis(3,5-dimethylphenyl)methylidene]-4-[(3,5-dimethylphenyl)methylidene]-1-(4-methylphenyl)sulfonylpyrrolidine
CID 162399890
4-[(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-4-oxopiperidin-1-yl]sulfonylbenzonitrile
CID 162661220
[4-[(3E,5E)-3,5-bis[(3-fluorophenyl)methylidene]-4-oxopiperidin-1-yl]sulfonylphenyl] nitrate
CID 162660738
(3E,5E)-3-[(4-fluorophenyl)methylidene]-1-methyl-5-[(4-methylphenyl)methylidene]piperidin-4-one
CID 134814020
(3Z)-3-benzylidene-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-one
CID 177418020
1-(4-fluorophenyl)sulfonyl-3-[(3-nitrophenyl)methylidene]-5-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-4-one
CID 175462837
10,23,28,34-tetrakis-(4-methylphenyl)sulfonyl-10,23,28,34-tetrazaheptacyclo[17.7.3.36,14.13,25.14,8.112,16.117,21]hexatriaconta-1,3(30),4(36),5,7,12,14,16(32),17(31),18,20,25-dodecaene
CID 100934368
1-(2,5-difluorophenyl)sulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 17377890
(3Z,5E)-1-(benzenesulfonyl)-3,5-bis[(4-chlorophenyl)methylidene]piperidin-4-one
CID 118107910

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[(3,5-difluorophenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one?
The IUPAC name of 3,5-bis[(3,5-difluorophenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one (CID 78158196) is 3,5-bis[(3,5-difluorophenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one.
What is the SMILES notation for 3,5-bis[(3,5-difluorophenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one?
The canonical SMILES for 3,5-bis[(3,5-difluorophenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one is Cc1ccc(S(=O)(=O)N2CC(=Cc3cc(F)cc(F)c3)C(=O)C(=Cc3cc(F)cc(F)c3)C2)cc1.
What is the InChIKey of 3,5-bis[(3,5-difluorophenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one?
The InChIKey is VEOCDYGHNCQFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F4NO3S/c1-16-2-4-25(5-3-16)35(33,34)31-14-19(6-17-8-21(27)12-22(28)9-17)26(32)20(15-31)7-18-10-23(29)13-24(30)11-18/h2-13H,14-15H2,1H3.
What are the key properties of 3,5-bis[(3,5-difluorophenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one?
3,5-bis[(3,5-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 3,5-bis[(3,5-difluorophenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one is sourced from PubChem (CID 78158196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).