1-[(3S,4S)-3-ethyl-4-phenylpiperidin-1-yl]-2-propylsulfonylethanone

C18H27NO3S — CID 95935278

IUPAC1-[(3S,4S)-3-ethyl-4-phenylpiperidin-1-yl]-2-propylsulfonylethanone
SMILESCCCS(=O)(=O)CC(=O)N1CC[C@H](c2ccccc2)[C@H](CC)C1
InChIInChI=1S/C18H27NO3S/c1-3-12-23(21,22)14-18(20)19-11-10-17(15(4-2)13-19)16-8-6-5-7-9-16/h5-9,15,17H,3-4,10-14H2,1-2H3/t15-,17+/m1/s1
InChIKeyCLMGDPRPYQZWFR-WBVHZDCISA-N
MW337.49 g/mol
LogP2.85
Rot. Bonds6

About 1-[(3S,4S)-3-ethyl-4-phenylpiperidin-1-yl]-2-propylsulfonylethanone

1-[(3S,4S)-3-ethyl-4-phenylpiperidin-1-yl]-2-propylsulfonylethanone (PubChem CID 95935278) has the molecular formula C18H27NO3S and a molecular weight of 337.49 g/mol. Its IUPAC name is 1-[(3S,4S)-3-ethyl-4-phenylpiperidin-1-yl]-2-propylsulfonylethanone.

Molecular Properties

Compound Name1-[(3S,4S)-3-ethyl-4-phenylpiperidin-1-yl]-2-propylsulfonylethanone
PubChem CID95935278
Molecular FormulaC18H27NO3S
Molecular Weight337.49 g/mol
Exact Mass337.17
IUPAC Name1-[(3S,4S)-3-ethyl-4-phenylpiperidin-1-yl]-2-propylsulfonylethanone
SMILESCCCS(=O)(=O)CC(=O)N1CC[C@H](c2ccccc2)[C@H](CC)C1
InChIInChI=1S/C18H27NO3S/c1-3-12-23(21,22)14-18(20)19-11-10-17(15(4-2)13-19)16-8-6-5-7-9-16/h5-9,15,17H,3-4,10-14H2,1-2H3/t15-,17+/m1/s1
InChIKeyCLMGDPRPYQZWFR-WBVHZDCISA-N
XLogP2.85
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-ethyl-4-phenylpiperidin-1-yl)-4-methylsulfonylbutan-1-one
CID 84585365
2-[2-(3-ethyl-4-phenylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide
CID 71866626
3-amino-1-(3-ethyl-4-phenylpiperidin-1-yl)butan-1-one
CID 119817681
1-(3-amino-4-phenylpiperidin-1-yl)butan-1-one
CID 165440593
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-ethylsulfonylethanone;hydrochloride
CID 120747325
3-amino-1-(3-ethyl-4-phenylpiperidin-1-yl)-2-methylbutan-1-one
CID 120502202
methyl N-[3-[(3R,4R)-3-ethyl-4-phenylpiperidin-1-yl]-3-oxopropyl]carbamate
CID 95935159
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(3-ethyl-4-phenylpiperidin-1-yl)ethanone;hydrochloride
CID 119817666
1-(3-ethyl-4-phenylpiperidin-1-yl)-2-(2-methoxyethylamino)ethanone
CID 119817687
2-[(3R,4R)-3-ethyl-4-phenylpiperidin-1-yl]acetic acid
CID 129434571
3-ethyl-1-(2-methylsulfonylethyl)-4-phenylpiperidine
CID 71983624
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2-methoxyethylsulfonyl)ethanone;hydrochloride
CID 120750203

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-3-ethyl-4-phenylpiperidin-1-yl]-2-propylsulfonylethanone?
The IUPAC name of 1-[(3S,4S)-3-ethyl-4-phenylpiperidin-1-yl]-2-propylsulfonylethanone (CID 95935278) is 1-[(3S,4S)-3-ethyl-4-phenylpiperidin-1-yl]-2-propylsulfonylethanone.
What is the SMILES notation for 1-[(3S,4S)-3-ethyl-4-phenylpiperidin-1-yl]-2-propylsulfonylethanone?
The canonical SMILES for 1-[(3S,4S)-3-ethyl-4-phenylpiperidin-1-yl]-2-propylsulfonylethanone is CCCS(=O)(=O)CC(=O)N1CC[C@H](c2ccccc2)[C@H](CC)C1.
What is the InChIKey of 1-[(3S,4S)-3-ethyl-4-phenylpiperidin-1-yl]-2-propylsulfonylethanone?
The InChIKey is CLMGDPRPYQZWFR-WBVHZDCISA-N. The full InChI is InChI=1S/C18H27NO3S/c1-3-12-23(21,22)14-18(20)19-11-10-17(15(4-2)13-19)16-8-6-5-7-9-16/h5-9,15,17H,3-4,10-14H2,1-2H3/t15-,17+/m1/s1.
What are the key properties of 1-[(3S,4S)-3-ethyl-4-phenylpiperidin-1-yl]-2-propylsulfonylethanone?
1-[(3S,4S)-3-ethyl-4-phenylpiperidin-1-yl]-2-propylsulfonylethanone has a molecular weight of 337.49 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-3-ethyl-4-phenylpiperidin-1-yl]-2-propylsulfonylethanone is sourced from PubChem (CID 95935278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).