1-cyclohexylidene-3-(1-methylsulfonylpiperidin-3-yl)propan-2-one

C15H25NO3S — CID 103458009

IUPAC1-cyclohexylidene-3-(1-methylsulfonylpiperidin-3-yl)propan-2-one
SMILESCS(=O)(=O)N1CCCC(CC(=O)C=C2CCCCC2)C1
InChIInChI=1S/C15H25NO3S/c1-20(18,19)16-9-5-8-14(12-16)11-15(17)10-13-6-3-2-4-7-13/h10,14H,2-9,11-12H2,1H3
InChIKeyZHJCHLUMKMKEQA-UHFFFAOYSA-N
MW299.44 g/mol
LogP2.51
Rot. Bonds4

About 1-cyclohexylidene-3-(1-methylsulfonylpiperidin-3-yl)propan-2-one

1-cyclohexylidene-3-(1-methylsulfonylpiperidin-3-yl)propan-2-one (PubChem CID 103458009) has the molecular formula C15H25NO3S and a molecular weight of 299.44 g/mol. Its IUPAC name is 1-cyclohexylidene-3-(1-methylsulfonylpiperidin-3-yl)propan-2-one.

Molecular Properties

Compound Name1-cyclohexylidene-3-(1-methylsulfonylpiperidin-3-yl)propan-2-one
PubChem CID103458009
Molecular FormulaC15H25NO3S
Molecular Weight299.44 g/mol
Exact Mass299.16
IUPAC Name1-cyclohexylidene-3-(1-methylsulfonylpiperidin-3-yl)propan-2-one
SMILESCS(=O)(=O)N1CCCC(CC(=O)C=C2CCCCC2)C1
InChIInChI=1S/C15H25NO3S/c1-20(18,19)16-9-5-8-14(12-16)11-15(17)10-13-6-3-2-4-7-13/h10,14H,2-9,11-12H2,1H3
InChIKeyZHJCHLUMKMKEQA-UHFFFAOYSA-N
XLogP2.51
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 52.51
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

methyl 2-(1-methylsulfonylpiperidin-3-yl)acetate
CID 106942546
1-(1-hydroxycycloheptyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone
CID 103450370
3-amino-3-methyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-one
CID 116560110
4,4-dimethyl-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-one
CID 79611561
2-hydroxy-2-methyl-3-(1-methylsulfonylpiperidin-3-yl)propanal
CID 79612929
N-[(1-methylsulfonylpiperidin-3-yl)methyl]propan-1-amine
CID 63878581
2-hydroxy-3-(1-methylsulfonylpiperidin-3-yl)propanal
CID 79612122
1-(2,2-dimethylcyclopropyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone
CID 107003956
1-(ethylamino)-3-(1-methylsulfonylpiperidin-3-yl)propan-2-one
CID 116562490
3-ethyl-3-methoxy-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-one
CID 116747630
1-(4-chlorophenyl)-3-(1-methylsulfonylpiperidin-3-yl)propan-2-one
CID 79611252
1-(4,4-dimethylcyclohexyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone
CID 79609547

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexylidene-3-(1-methylsulfonylpiperidin-3-yl)propan-2-one?
The IUPAC name of 1-cyclohexylidene-3-(1-methylsulfonylpiperidin-3-yl)propan-2-one (CID 103458009) is 1-cyclohexylidene-3-(1-methylsulfonylpiperidin-3-yl)propan-2-one.
What is the SMILES notation for 1-cyclohexylidene-3-(1-methylsulfonylpiperidin-3-yl)propan-2-one?
The canonical SMILES for 1-cyclohexylidene-3-(1-methylsulfonylpiperidin-3-yl)propan-2-one is CS(=O)(=O)N1CCCC(CC(=O)C=C2CCCCC2)C1.
What is the InChIKey of 1-cyclohexylidene-3-(1-methylsulfonylpiperidin-3-yl)propan-2-one?
The InChIKey is ZHJCHLUMKMKEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3S/c1-20(18,19)16-9-5-8-14(12-16)11-15(17)10-13-6-3-2-4-7-13/h10,14H,2-9,11-12H2,1H3.
What are the key properties of 1-cyclohexylidene-3-(1-methylsulfonylpiperidin-3-yl)propan-2-one?
1-cyclohexylidene-3-(1-methylsulfonylpiperidin-3-yl)propan-2-one has a molecular weight of 299.44 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexylidene-3-(1-methylsulfonylpiperidin-3-yl)propan-2-one is sourced from PubChem (CID 103458009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).