(3Z)-3-benzylidene-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-one

C20H21NO3S — CID 177418020

IUPAC(3Z)-3-benzylidene-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-one
SMILESCc1ccc(S(=O)(=O)N2C/C(=C/c3ccccc3)C(=O)C(C)C2)cc1
InChIInChI=1S/C20H21NO3S/c1-15-8-10-19(11-9-15)25(23,24)21-13-16(2)20(22)18(14-21)12-17-6-4-3-5-7-17/h3-12,16H,13-14H2,1-2H3/b18-12-
InChIKeyDVKQEFLLOOAFNT-PDGQHHTCSA-N
MW355.46 g/mol
LogP3.29
Rot. Bonds3

About (3Z)-3-benzylidene-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-one

(3Z)-3-benzylidene-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-one (PubChem CID 177418020) has the molecular formula C20H21NO3S and a molecular weight of 355.46 g/mol. Its IUPAC name is (3Z)-3-benzylidene-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-one.

Molecular Properties

Compound Name(3Z)-3-benzylidene-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-one
PubChem CID177418020
Molecular FormulaC20H21NO3S
Molecular Weight355.46 g/mol
Exact Mass355.12
IUPAC Name(3Z)-3-benzylidene-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-one
SMILESCc1ccc(S(=O)(=O)N2C/C(=C/c3ccccc3)C(=O)C(C)C2)cc1
InChIInChI=1S/C20H21NO3S/c1-15-8-10-19(11-9-15)25(23,24)21-13-16(2)20(22)18(14-21)12-17-6-4-3-5-7-17/h3-12,16H,13-14H2,1-2H3/b18-12-
InChIKeyDVKQEFLLOOAFNT-PDGQHHTCSA-N
XLogP3.29
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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
(3Z)-3-benzylidene-4-ethyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 135001201
(3Z)-3-benzylidene-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 11209974
2-[(4Z)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propan-2-ol
CID 101490249
(1E)-1-benzylidene-3-(4-methylphenyl)sulfonyl-2,4,5,6-tetrahydro-3-benzazocine
CID 10787364
[(4Z)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 177385222
(3Z)-3-benzylidene-1-(4-methylphenyl)sulfonyl-4-(2-methylprop-1-enyl)pyrrolidine
CID 54763073
[(4E)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 11450753
5-(benzenesulfonyl)-3-methyl-1-(4-methylphenyl)sulfonyl-4-[(E)-2-phenylethenyl]-3,6-dihydro-2H-pyridine
CID 102187809
3,5-bis[(4-tert-butylphenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one
CID 140841446
(3Z)-3-ethylidene-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 102470768
(2E)-2-[(4S)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-1,2-diphenylethanone
CID 155930859

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-benzylidene-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-one?
The IUPAC name of (3Z)-3-benzylidene-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-one (CID 177418020) is (3Z)-3-benzylidene-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-one.
What is the SMILES notation for (3Z)-3-benzylidene-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-one?
The canonical SMILES for (3Z)-3-benzylidene-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-one is Cc1ccc(S(=O)(=O)N2C/C(=C/c3ccccc3)C(=O)C(C)C2)cc1.
What is the InChIKey of (3Z)-3-benzylidene-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-one?
The InChIKey is DVKQEFLLOOAFNT-PDGQHHTCSA-N. The full InChI is InChI=1S/C20H21NO3S/c1-15-8-10-19(11-9-15)25(23,24)21-13-16(2)20(22)18(14-21)12-17-6-4-3-5-7-17/h3-12,16H,13-14H2,1-2H3/b18-12-.
What are the key properties of (3Z)-3-benzylidene-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-one?
(3Z)-3-benzylidene-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-one has a molecular weight of 355.46 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-benzylidene-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-one is sourced from PubChem (CID 177418020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).