2-methyl-1-piperidin-1-yl-2-(4-prop-2-enylsulfonylphenyl)propan-1-one

C18H25NO3S — CID 141345520

IUPAC2-methyl-1-piperidin-1-yl-2-(4-prop-2-enylsulfonylphenyl)propan-1-one
SMILESC=CCS(=O)(=O)c1ccc(C(C)(C)C(=O)N2CCCCC2)cc1
InChIInChI=1S/C18H25NO3S/c1-4-14-23(21,22)16-10-8-15(9-11-16)18(2,3)17(20)19-12-6-5-7-13-19/h4,8-11H,1,5-7,12-14H2,2-3H3
InChIKeyZZZWADIHRVGCJV-UHFFFAOYSA-N
MW335.47 g/mol
LogP2.94
Rot. Bonds5

About 2-methyl-1-piperidin-1-yl-2-(4-prop-2-enylsulfonylphenyl)propan-1-one

2-methyl-1-piperidin-1-yl-2-(4-prop-2-enylsulfonylphenyl)propan-1-one (PubChem CID 141345520) has the molecular formula C18H25NO3S and a molecular weight of 335.47 g/mol. Its IUPAC name is 2-methyl-1-piperidin-1-yl-2-(4-prop-2-enylsulfonylphenyl)propan-1-one.

Molecular Properties

Compound Name2-methyl-1-piperidin-1-yl-2-(4-prop-2-enylsulfonylphenyl)propan-1-one
PubChem CID141345520
Molecular FormulaC18H25NO3S
Molecular Weight335.47 g/mol
Exact Mass335.16
IUPAC Name2-methyl-1-piperidin-1-yl-2-(4-prop-2-enylsulfonylphenyl)propan-1-one
SMILESC=CCS(=O)(=O)c1ccc(C(C)(C)C(=O)N2CCCCC2)cc1
InChIInChI=1S/C18H25NO3S/c1-4-14-23(21,22)16-10-8-15(9-11-16)18(2,3)17(20)19-12-6-5-7-13-19/h4,8-11H,1,5-7,12-14H2,2-3H3
InChIKeyZZZWADIHRVGCJV-UHFFFAOYSA-N
XLogP2.94
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 52.94
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

2-methyl-2-(4-methylphenyl)-1-piperidin-1-ylpropan-1-one
CID 113198016
1-(azepan-1-yl)-2-(4-chlorophenyl)-2-methylpropan-1-one
CID 11673560
2-(4-aminophenyl)-2-methyl-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one
CID 80555348
carbonic acid;1-methyl-4-prop-2-enylsulfonylbenzene
CID 159550827
2-[4-(4-chlorobutanoyl)phenyl]-2-methyl-1-pyrrolidin-1-ylpropan-1-one
CID 12051898
N'-[2-(4-tert-butylphenyl)sulfonylethyl]piperidine-1-carboximidamide;hydroiodide
CID 111806625
2-methyl-2-(4-methylphenyl)-1-[3-(piperidine-1-carbonyl)pyrrolidin-1-yl]propan-1-one
CID 110244181
2-(4-methylphenyl)sulfonyl-1-piperidin-1-ylethanone
CID 56731899
2-(4-fluorophenyl)-2-methyl-1-[3-(piperidine-1-carbonyl)pyrrolidin-1-yl]propan-1-one
CID 110246474
2-(4-fluorophenyl)-2-methyl-1-[(3R)-3-(piperidine-1-carbonyl)pyrrolidin-1-yl]propan-1-one
CID 92633437
1-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 110346395
2-(4-ethylphenyl)-1-(3-hydroxypiperidin-1-yl)-2-methylpropan-1-one
CID 111824454

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-piperidin-1-yl-2-(4-prop-2-enylsulfonylphenyl)propan-1-one?
The IUPAC name of 2-methyl-1-piperidin-1-yl-2-(4-prop-2-enylsulfonylphenyl)propan-1-one (CID 141345520) is 2-methyl-1-piperidin-1-yl-2-(4-prop-2-enylsulfonylphenyl)propan-1-one.
What is the SMILES notation for 2-methyl-1-piperidin-1-yl-2-(4-prop-2-enylsulfonylphenyl)propan-1-one?
The canonical SMILES for 2-methyl-1-piperidin-1-yl-2-(4-prop-2-enylsulfonylphenyl)propan-1-one is C=CCS(=O)(=O)c1ccc(C(C)(C)C(=O)N2CCCCC2)cc1.
What is the InChIKey of 2-methyl-1-piperidin-1-yl-2-(4-prop-2-enylsulfonylphenyl)propan-1-one?
The InChIKey is ZZZWADIHRVGCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3S/c1-4-14-23(21,22)16-10-8-15(9-11-16)18(2,3)17(20)19-12-6-5-7-13-19/h4,8-11H,1,5-7,12-14H2,2-3H3.
What are the key properties of 2-methyl-1-piperidin-1-yl-2-(4-prop-2-enylsulfonylphenyl)propan-1-one?
2-methyl-1-piperidin-1-yl-2-(4-prop-2-enylsulfonylphenyl)propan-1-one has a molecular weight of 335.47 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-piperidin-1-yl-2-(4-prop-2-enylsulfonylphenyl)propan-1-one is sourced from PubChem (CID 141345520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).