1-(4-methylphenyl)sulfonyl-3,5-bis[(4-propan-2-ylphenyl)methylidene]piperidin-4-one

C32H35NO3S — CID 123255053

IUPAC1-(4-methylphenyl)sulfonyl-3,5-bis[(4-propan-2-ylphenyl)methylidene]piperidin-4-one
SMILESCc1ccc(S(=O)(=O)N2CC(=Cc3ccc(C(C)C)cc3)C(=O)C(=Cc3ccc(C(C)C)cc3)C2)cc1
InChIInChI=1S/C32H35NO3S/c1-22(2)27-12-8-25(9-13-27)18-29-20-33(37(35,36)31-16-6-24(5)7-17-31)21-30(32(29)34)19-26-10-14-28(15-11-26)23(3)4/h6-19,22-23H,20-21H2,1-5H3
InChIKeyRWKPGJSJGOKEOL-UHFFFAOYSA-N
MW513.70 g/mol
LogP6.98
Rot. Bonds6

About 1-(4-methylphenyl)sulfonyl-3,5-bis[(4-propan-2-ylphenyl)methylidene]piperidin-4-one

1-(4-methylphenyl)sulfonyl-3,5-bis[(4-propan-2-ylphenyl)methylidene]piperidin-4-one (PubChem CID 123255053) has the molecular formula C32H35NO3S and a molecular weight of 513.70 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-3,5-bis[(4-propan-2-ylphenyl)methylidene]piperidin-4-one.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-3,5-bis[(4-propan-2-ylphenyl)methylidene]piperidin-4-one
PubChem CID123255053
Molecular FormulaC32H35NO3S
Molecular Weight513.70 g/mol
Exact Mass513.23
IUPAC Name1-(4-methylphenyl)sulfonyl-3,5-bis[(4-propan-2-ylphenyl)methylidene]piperidin-4-one
SMILESCc1ccc(S(=O)(=O)N2CC(=Cc3ccc(C(C)C)cc3)C(=O)C(=Cc3ccc(C(C)C)cc3)C2)cc1
InChIInChI=1S/C32H35NO3S/c1-22(2)27-12-8-25(9-13-27)18-29-20-33(37(35,36)31-16-6-24(5)7-17-31)21-30(32(29)34)19-26-10-14-28(15-11-26)23(3)4/h6-19,22-23H,20-21H2,1-5H3
InChIKeyRWKPGJSJGOKEOL-UHFFFAOYSA-N
XLogP6.98
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.70
LogP ≤ 56.98
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
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
(3E,5E)-1-benzyl-3,5-bis[(4-propan-2-ylphenyl)methylidene]piperidin-4-one
CID 2132450
(4Z)-3-[bis(3,5-dimethylphenyl)methylidene]-4-[(3,5-dimethylphenyl)methylidene]-1-(4-methylphenyl)sulfonylpyrrolidine
CID 162399890
ethane;1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-one
CID 143985261
1-methyl-4-(4-propan-2-ylphenyl)sulfonylbenzene
CID 12648459
(3E,5E)-3-[(4-fluorophenyl)methylidene]-1-methyl-5-[(4-methylphenyl)methylidene]piperidin-4-one
CID 134814020
3,5-dimethylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 14174967

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-3,5-bis[(4-propan-2-ylphenyl)methylidene]piperidin-4-one?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-3,5-bis[(4-propan-2-ylphenyl)methylidene]piperidin-4-one (CID 123255053) is 1-(4-methylphenyl)sulfonyl-3,5-bis[(4-propan-2-ylphenyl)methylidene]piperidin-4-one.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-3,5-bis[(4-propan-2-ylphenyl)methylidene]piperidin-4-one?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-3,5-bis[(4-propan-2-ylphenyl)methylidene]piperidin-4-one is Cc1ccc(S(=O)(=O)N2CC(=Cc3ccc(C(C)C)cc3)C(=O)C(=Cc3ccc(C(C)C)cc3)C2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-3,5-bis[(4-propan-2-ylphenyl)methylidene]piperidin-4-one?
The InChIKey is RWKPGJSJGOKEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35NO3S/c1-22(2)27-12-8-25(9-13-27)18-29-20-33(37(35,36)31-16-6-24(5)7-17-31)21-30(32(29)34)19-26-10-14-28(15-11-26)23(3)4/h6-19,22-23H,20-21H2,1-5H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-3,5-bis[(4-propan-2-ylphenyl)methylidene]piperidin-4-one?
1-(4-methylphenyl)sulfonyl-3,5-bis[(4-propan-2-ylphenyl)methylidene]piperidin-4-one has a molecular weight of 513.70 g/mol, XLogP of 6.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-3,5-bis[(4-propan-2-ylphenyl)methylidene]piperidin-4-one is sourced from PubChem (CID 123255053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).