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

C34H39NO3S — CID 140841446

IUPAC3,5-bis[(4-tert-butylphenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one
SMILESCc1ccc(S(=O)(=O)N2CC(=Cc3ccc(C(C)(C)C)cc3)C(=O)C(=Cc3ccc(C(C)(C)C)cc3)C2)cc1
InChIInChI=1S/C34H39NO3S/c1-24-8-18-31(19-9-24)39(37,38)35-22-27(20-25-10-14-29(15-11-25)33(2,3)4)32(36)28(23-35)21-26-12-16-30(17-13-26)34(5,6)7/h8-21H,22-23H2,1-7H3
InChIKeyZZWGNOUWXSXAIC-UHFFFAOYSA-N
MW541.76 g/mol
LogP7.33
Rot. Bonds4

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

3,5-bis[(4-tert-butylphenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one (PubChem CID 140841446) has the molecular formula C34H39NO3S and a molecular weight of 541.76 g/mol. Its IUPAC name is 3,5-bis[(4-tert-butylphenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one.

Molecular Properties

Compound Name3,5-bis[(4-tert-butylphenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one
PubChem CID140841446
Molecular FormulaC34H39NO3S
Molecular Weight541.76 g/mol
Exact Mass541.27
IUPAC Name3,5-bis[(4-tert-butylphenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one
SMILESCc1ccc(S(=O)(=O)N2CC(=Cc3ccc(C(C)(C)C)cc3)C(=O)C(=Cc3ccc(C(C)(C)C)cc3)C2)cc1
InChIInChI=1S/C34H39NO3S/c1-24-8-18-31(19-9-24)39(37,38)35-22-27(20-25-10-14-29(15-11-25)33(2,3)4)32(36)28(23-35)21-26-12-16-30(17-13-26)34(5,6)7/h8-21H,22-23H2,1-7H3
InChIKeyZZWGNOUWXSXAIC-UHFFFAOYSA-N
XLogP7.33
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.76
LogP ≤ 57.33
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
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)-3-benzylidene-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-one
CID 177418020
(3Z,5E)-1-(benzenesulfonyl)-3,5-bis[(4-chlorophenyl)methylidene]piperidin-4-one
CID 118107910
4-[(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-4-oxopiperidin-1-yl]sulfonylbenzonitrile
CID 162661220
5-[2,2-bis(4-tert-butylphenyl)ethenyl]-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine
CID 71483484
(4Z)-3-[bis(3,5-dimethylphenyl)methylidene]-4-[(3,5-dimethylphenyl)methylidene]-1-(4-methylphenyl)sulfonylpyrrolidine
CID 162399890
(1E)-1-benzylidene-3-(4-methylphenyl)sulfonyl-2,4,5,6-tetrahydro-3-benzazocine
CID 10787364
4-(4-tert-butylphenyl)-1,3-bis-(4-methylphenyl)sulfonyl-1,3-diazinane
CID 164682665
tert-butyl (3E,5E)-3,5-bis[(4-methylphenyl)methylidene]-4-oxopiperidine-1-carboxylate
CID 162394825
(3E,5E)-3-[(4-fluorophenyl)methylidene]-1-methyl-5-[(4-methylphenyl)methylidene]piperidin-4-one
CID 134814020

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[(4-tert-butylphenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one?
The IUPAC name of 3,5-bis[(4-tert-butylphenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one (CID 140841446) is 3,5-bis[(4-tert-butylphenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one.
What is the SMILES notation for 3,5-bis[(4-tert-butylphenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one?
The canonical SMILES for 3,5-bis[(4-tert-butylphenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one is Cc1ccc(S(=O)(=O)N2CC(=Cc3ccc(C(C)(C)C)cc3)C(=O)C(=Cc3ccc(C(C)(C)C)cc3)C2)cc1.
What is the InChIKey of 3,5-bis[(4-tert-butylphenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one?
The InChIKey is ZZWGNOUWXSXAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39NO3S/c1-24-8-18-31(19-9-24)39(37,38)35-22-27(20-25-10-14-29(15-11-25)33(2,3)4)32(36)28(23-35)21-26-12-16-30(17-13-26)34(5,6)7/h8-21H,22-23H2,1-7H3.
What are the key properties of 3,5-bis[(4-tert-butylphenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one?
3,5-bis[(4-tert-butylphenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one has a molecular weight of 541.76 g/mol, XLogP of 7.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[(4-tert-butylphenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one is sourced from PubChem (CID 140841446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).