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

C28H27NO3S — CID 73050935

IUPAC(3E,5E)-3,5-bis[(4-methylphenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one
SMILESCc1ccc(/C=C2\CN(S(=O)(=O)c3ccc(C)cc3)C/C(=C\c3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C28H27NO3S/c1-20-4-10-23(11-5-20)16-25-18-29(33(31,32)27-14-8-22(3)9-15-27)19-26(28(25)30)17-24-12-6-21(2)7-13-24/h4-17H,18-19H2,1-3H3/b25-16+,26-17+
InChIKeyZZIUCAJUVWTSTA-ZZZAPRPPSA-N
MW457.60 g/mol
LogP5.35
Rot. Bonds4

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

(3E,5E)-3,5-bis[(4-methylphenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one (PubChem CID 73050935) has the molecular formula C28H27NO3S and a molecular weight of 457.60 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[(4-methylphenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-3,5-bis[(4-methylphenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one
PubChem CID73050935
Molecular FormulaC28H27NO3S
Molecular Weight457.60 g/mol
Exact Mass457.17
IUPAC Name(3E,5E)-3,5-bis[(4-methylphenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one
SMILESCc1ccc(/C=C2\CN(S(=O)(=O)c3ccc(C)cc3)C/C(=C\c3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C28H27NO3S/c1-20-4-10-23(11-5-20)16-25-18-29(33(31,32)27-14-8-22(3)9-15-27)19-26(28(25)30)17-24-12-6-21(2)7-13-24/h4-17H,18-19H2,1-3H3/b25-16+,26-17+
InChIKeyZZIUCAJUVWTSTA-ZZZAPRPPSA-N
XLogP5.35
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.60
LogP ≤ 55.35
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

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
3,5-bis[(3,5-difluorophenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one
CID 78158196
(3Z,5E)-1-(benzenesulfonyl)-3,5-bis[(4-chlorophenyl)methylidene]piperidin-4-one
CID 118107910
(3Z)-3-benzylidene-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-one
CID 177418020
4-[(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-4-oxopiperidin-1-yl]sulfonylbenzonitrile
CID 162661220
(4Z)-3-[bis(3,5-dimethylphenyl)methylidene]-4-[(3,5-dimethylphenyl)methylidene]-1-(4-methylphenyl)sulfonylpyrrolidine
CID 162399890
(3E,5E)-3-[(4-fluorophenyl)methylidene]-1-methyl-5-[(4-methylphenyl)methylidene]piperidin-4-one
CID 134814020
3-methyl-4-[4-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 102578903
3,5-dimethylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 14174967
(1E)-1-benzylidene-3-(4-methylphenyl)sulfonyl-2,4,5,6-tetrahydro-3-benzazocine
CID 10787364
(6E)-2,6-bis[(4-methylphenyl)methylidene]cyclohexan-1-one
CID 6991055

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3,5-bis[(4-methylphenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one?
The IUPAC name of (3E,5E)-3,5-bis[(4-methylphenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one (CID 73050935) is (3E,5E)-3,5-bis[(4-methylphenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one.
What is the SMILES notation for (3E,5E)-3,5-bis[(4-methylphenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one?
The canonical SMILES for (3E,5E)-3,5-bis[(4-methylphenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one is Cc1ccc(/C=C2\CN(S(=O)(=O)c3ccc(C)cc3)C/C(=C\c3ccc(C)cc3)C2=O)cc1.
What is the InChIKey of (3E,5E)-3,5-bis[(4-methylphenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one?
The InChIKey is ZZIUCAJUVWTSTA-ZZZAPRPPSA-N. The full InChI is InChI=1S/C28H27NO3S/c1-20-4-10-23(11-5-20)16-25-18-29(33(31,32)27-14-8-22(3)9-15-27)19-26(28(25)30)17-24-12-6-21(2)7-13-24/h4-17H,18-19H2,1-3H3/b25-16+,26-17+.
What are the key properties of (3E,5E)-3,5-bis[(4-methylphenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one?
(3E,5E)-3,5-bis[(4-methylphenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one has a molecular weight of 457.60 g/mol, XLogP of 5.35, 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[(4-methylphenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one is sourced from PubChem (CID 73050935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).