1-(3-ethyl-4-phenylpiperidin-1-yl)-4-methylsulfonylbutan-1-one

C18H27NO3S — CID 84585365

IUPAC1-(3-ethyl-4-phenylpiperidin-1-yl)-4-methylsulfonylbutan-1-one
SMILESCCC1CN(C(=O)CCCS(C)(=O)=O)CCC1c1ccccc1
InChIInChI=1S/C18H27NO3S/c1-3-15-14-19(18(20)10-7-13-23(2,21)22)12-11-17(15)16-8-5-4-6-9-16/h4-6,8-9,15,17H,3,7,10-14H2,1-2H3
InChIKeyILOIVZNDYLXYHH-UHFFFAOYSA-N
MW337.49 g/mol
LogP2.85
Rot. Bonds6

About 1-(3-ethyl-4-phenylpiperidin-1-yl)-4-methylsulfonylbutan-1-one

1-(3-ethyl-4-phenylpiperidin-1-yl)-4-methylsulfonylbutan-1-one (PubChem CID 84585365) has the molecular formula C18H27NO3S and a molecular weight of 337.49 g/mol. Its IUPAC name is 1-(3-ethyl-4-phenylpiperidin-1-yl)-4-methylsulfonylbutan-1-one.

Molecular Properties

Compound Name1-(3-ethyl-4-phenylpiperidin-1-yl)-4-methylsulfonylbutan-1-one
PubChem CID84585365
Molecular FormulaC18H27NO3S
Molecular Weight337.49 g/mol
Exact Mass337.17
IUPAC Name1-(3-ethyl-4-phenylpiperidin-1-yl)-4-methylsulfonylbutan-1-one
SMILESCCC1CN(C(=O)CCCS(C)(=O)=O)CCC1c1ccccc1
InChIInChI=1S/C18H27NO3S/c1-3-15-14-19(18(20)10-7-13-23(2,21)22)12-11-17(15)16-8-5-4-6-9-16/h4-6,8-9,15,17H,3,7,10-14H2,1-2H3
InChIKeyILOIVZNDYLXYHH-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-4-phenylpiperidin-1-yl)-4-methylsulfonylbutan-1-one?
The IUPAC name of 1-(3-ethyl-4-phenylpiperidin-1-yl)-4-methylsulfonylbutan-1-one (CID 84585365) is 1-(3-ethyl-4-phenylpiperidin-1-yl)-4-methylsulfonylbutan-1-one.
What is the SMILES notation for 1-(3-ethyl-4-phenylpiperidin-1-yl)-4-methylsulfonylbutan-1-one?
The canonical SMILES for 1-(3-ethyl-4-phenylpiperidin-1-yl)-4-methylsulfonylbutan-1-one is CCC1CN(C(=O)CCCS(C)(=O)=O)CCC1c1ccccc1.
What is the InChIKey of 1-(3-ethyl-4-phenylpiperidin-1-yl)-4-methylsulfonylbutan-1-one?
The InChIKey is ILOIVZNDYLXYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3S/c1-3-15-14-19(18(20)10-7-13-23(2,21)22)12-11-17(15)16-8-5-4-6-9-16/h4-6,8-9,15,17H,3,7,10-14H2,1-2H3.
What are the key properties of 1-(3-ethyl-4-phenylpiperidin-1-yl)-4-methylsulfonylbutan-1-one?
1-(3-ethyl-4-phenylpiperidin-1-yl)-4-methylsulfonylbutan-1-one 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-(3-ethyl-4-phenylpiperidin-1-yl)-4-methylsulfonylbutan-1-one is sourced from PubChem (CID 84585365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).