1-(4-fluorophenyl)sulfonyl-3-[(3-nitrophenyl)methylidene]-5-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-4-one

C28H25FN2O8S — CID 175462837

IUPAC1-(4-fluorophenyl)sulfonyl-3-[(3-nitrophenyl)methylidene]-5-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-4-one
SMILESCOc1cc(C=C2CN(S(=O)(=O)c3ccc(F)cc3)CC(=Cc3cccc([N+](=O)[O-])c3)C2=O)cc(OC)c1OC
InChIInChI=1S/C28H25FN2O8S/c1-37-25-14-19(15-26(38-2)28(25)39-3)12-21-17-30(40(35,36)24-9-7-22(29)8-10-24)16-20(27(21)32)11-18-5-4-6-23(13-18)31(33)34/h4-15H,16-17H2,1-3H3
InChIKeyDRFJQZDMOPJBJG-UHFFFAOYSA-N
MW568.58 g/mol
LogP4.50
Rot. Bonds8

About 1-(4-fluorophenyl)sulfonyl-3-[(3-nitrophenyl)methylidene]-5-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-4-one

1-(4-fluorophenyl)sulfonyl-3-[(3-nitrophenyl)methylidene]-5-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-4-one (PubChem CID 175462837) has the molecular formula C28H25FN2O8S and a molecular weight of 568.58 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfonyl-3-[(3-nitrophenyl)methylidene]-5-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-4-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)sulfonyl-3-[(3-nitrophenyl)methylidene]-5-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-4-one
PubChem CID175462837
Molecular FormulaC28H25FN2O8S
Molecular Weight568.58 g/mol
Exact Mass568.13
IUPAC Name1-(4-fluorophenyl)sulfonyl-3-[(3-nitrophenyl)methylidene]-5-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-4-one
SMILESCOc1cc(C=C2CN(S(=O)(=O)c3ccc(F)cc3)CC(=Cc3cccc([N+](=O)[O-])c3)C2=O)cc(OC)c1OC
InChIInChI=1S/C28H25FN2O8S/c1-37-25-14-19(15-26(38-2)28(25)39-3)12-21-17-30(40(35,36)24-9-7-22(29)8-10-24)16-20(27(21)32)11-18-5-4-6-23(13-18)31(33)34/h4-15H,16-17H2,1-3H3
InChIKeyDRFJQZDMOPJBJG-UHFFFAOYSA-N
XLogP4.50
TPSA125.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.58
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

N-[4-[3-benzylidene-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-1-yl]sulfonylphenyl]acetamide
CID 175442751
[4-[(3E,5E)-3,5-bis[(3-fluorophenyl)methylidene]-4-oxopiperidin-1-yl]sulfonylphenyl] nitrate
CID 162660738
(2E,6E)-2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-6-[(3-nitrophenyl)methylidene]cyclohexan-1-one
CID 57398745
(2E,5E)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-5-[(3-nitrophenyl)methylidene]cyclopentan-1-one
CID 25497272
3,5-bis[(3,5-difluorophenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one
CID 78158196
2-[(4-methoxyphenyl)methylidene]-5-[(3-nitrophenyl)methylidene]cyclopentan-1-one
CID 71899687
1-(3,4-dimethoxyphenyl)sulfonyl-4-(3-nitrophenyl)sulfonylpiperazine
CID 19684836
(3Z,5Z)-3,5-bis[(3-nitrophenyl)methylidene]-1,1-dioxothian-4-one
CID 118732462
1-(3-nitrophenyl)sulfonyl-3,5-bis[(1-propan-2-yltriazol-4-yl)methylidene]piperidin-4-one
CID 163215342
(3E)-1-(benzenesulfonyl)-3-[(3,4,5-trimethoxyphenyl)methylidene]-2H-pyridin-4-one
CID 162666201
4-[(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-4-oxopiperidin-1-yl]sulfonylbenzonitrile
CID 162661220
ethyl 3-[(3Z,5E)-3,5-bis[(3-nitrophenyl)methylidene]-4-oxopiperidin-1-yl]propanoate
CID 51134280

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfonyl-3-[(3-nitrophenyl)methylidene]-5-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-4-one?
The IUPAC name of 1-(4-fluorophenyl)sulfonyl-3-[(3-nitrophenyl)methylidene]-5-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-4-one (CID 175462837) is 1-(4-fluorophenyl)sulfonyl-3-[(3-nitrophenyl)methylidene]-5-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-4-one.
What is the SMILES notation for 1-(4-fluorophenyl)sulfonyl-3-[(3-nitrophenyl)methylidene]-5-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-4-one?
The canonical SMILES for 1-(4-fluorophenyl)sulfonyl-3-[(3-nitrophenyl)methylidene]-5-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-4-one is COc1cc(C=C2CN(S(=O)(=O)c3ccc(F)cc3)CC(=Cc3cccc([N+](=O)[O-])c3)C2=O)cc(OC)c1OC.
What is the InChIKey of 1-(4-fluorophenyl)sulfonyl-3-[(3-nitrophenyl)methylidene]-5-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-4-one?
The InChIKey is DRFJQZDMOPJBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN2O8S/c1-37-25-14-19(15-26(38-2)28(25)39-3)12-21-17-30(40(35,36)24-9-7-22(29)8-10-24)16-20(27(21)32)11-18-5-4-6-23(13-18)31(33)34/h4-15H,16-17H2,1-3H3.
What are the key properties of 1-(4-fluorophenyl)sulfonyl-3-[(3-nitrophenyl)methylidene]-5-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-4-one?
1-(4-fluorophenyl)sulfonyl-3-[(3-nitrophenyl)methylidene]-5-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-4-one has a molecular weight of 568.58 g/mol, XLogP of 4.50, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)sulfonyl-3-[(3-nitrophenyl)methylidene]-5-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-4-one is sourced from PubChem (CID 175462837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).