1-(4-methylphenyl)sulfonyl-3-[(E)-pent-2-en-3-yl]piperidin-4-one

C17H23NO3S — CID 11244155

IUPAC1-(4-methylphenyl)sulfonyl-3-[(E)-pent-2-en-3-yl]piperidin-4-one
SMILESC/C=C(\CC)C1CN(S(=O)(=O)c2ccc(C)cc2)CCC1=O
InChIInChI=1S/C17H23NO3S/c1-4-14(5-2)16-12-18(11-10-17(16)19)22(20,21)15-8-6-13(3)7-9-15/h4,6-9,16H,5,10-12H2,1-3H3/b14-4+
InChIKeyQERXTGLMPMJPHM-LNKIKWGQSA-N
MW321.44 g/mol
LogP2.93
Rot. Bonds4

About 1-(4-methylphenyl)sulfonyl-3-[(E)-pent-2-en-3-yl]piperidin-4-one

1-(4-methylphenyl)sulfonyl-3-[(E)-pent-2-en-3-yl]piperidin-4-one (PubChem CID 11244155) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-3-[(E)-pent-2-en-3-yl]piperidin-4-one.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-3-[(E)-pent-2-en-3-yl]piperidin-4-one
PubChem CID11244155
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Name1-(4-methylphenyl)sulfonyl-3-[(E)-pent-2-en-3-yl]piperidin-4-one
SMILESC/C=C(\CC)C1CN(S(=O)(=O)c2ccc(C)cc2)CCC1=O
InChIInChI=1S/C17H23NO3S/c1-4-14(5-2)16-12-18(11-10-17(16)19)22(20,21)15-8-6-13(3)7-9-15/h4,6-9,16H,5,10-12H2,1-3H3/b14-4+
InChIKeyQERXTGLMPMJPHM-LNKIKWGQSA-N
XLogP2.93
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(3R)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanol
CID 40544720
[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanol
CID 3318640
(3S)-3-methyl-1-(4-methylphenyl)sulfonylpiperidine
CID 668967
4-ethylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 44723360
[(4E)-4-(bromomethylidene)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanol
CID 102361277
4-cyclopropylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 121187247
1-ethylsulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 719622
(3R,5E)-3-benzyl-5-ethylidene-1-(4-methylphenyl)sulfonylazepan-4-one
CID 177422479
(1R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.0]octan-8-one
CID 22862094
2-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 102077480
1-(4-methylphenyl)sulfonylpiperidine-3-carbaldehyde
CID 63846066
2-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]ethanol
CID 55064427

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-3-[(E)-pent-2-en-3-yl]piperidin-4-one?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-3-[(E)-pent-2-en-3-yl]piperidin-4-one (CID 11244155) is 1-(4-methylphenyl)sulfonyl-3-[(E)-pent-2-en-3-yl]piperidin-4-one.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-3-[(E)-pent-2-en-3-yl]piperidin-4-one?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-3-[(E)-pent-2-en-3-yl]piperidin-4-one is C/C=C(\CC)C1CN(S(=O)(=O)c2ccc(C)cc2)CCC1=O.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-3-[(E)-pent-2-en-3-yl]piperidin-4-one?
The InChIKey is QERXTGLMPMJPHM-LNKIKWGQSA-N. The full InChI is InChI=1S/C17H23NO3S/c1-4-14(5-2)16-12-18(11-10-17(16)19)22(20,21)15-8-6-13(3)7-9-15/h4,6-9,16H,5,10-12H2,1-3H3/b14-4+.
What are the key properties of 1-(4-methylphenyl)sulfonyl-3-[(E)-pent-2-en-3-yl]piperidin-4-one?
1-(4-methylphenyl)sulfonyl-3-[(E)-pent-2-en-3-yl]piperidin-4-one has a molecular weight of 321.44 g/mol, XLogP of 2.93, 4 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-[(E)-pent-2-en-3-yl]piperidin-4-one is sourced from PubChem (CID 11244155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).