1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-(3-methylsulfonylphenoxy)ethanone

C16H23NO4S — CID 94140358

IUPAC1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-(3-methylsulfonylphenoxy)ethanone
SMILESC[C@@H]1C[C@H](C)CN(C(=O)COc2cccc(S(C)(=O)=O)c2)C1
InChIInChI=1S/C16H23NO4S/c1-12-7-13(2)10-17(9-12)16(18)11-21-14-5-4-6-15(8-14)22(3,19)20/h4-6,8,12-13H,7,9-11H2,1-3H3/t12-,13+
InChIKeyZXXILQBPDQAPOT-BETUJISGSA-N
MW325.43 g/mol
LogP1.97
Rot. Bonds4

About 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-(3-methylsulfonylphenoxy)ethanone

1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-(3-methylsulfonylphenoxy)ethanone (PubChem CID 94140358) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-(3-methylsulfonylphenoxy)ethanone.

Molecular Properties

Compound Name1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-(3-methylsulfonylphenoxy)ethanone
PubChem CID94140358
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Name1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-(3-methylsulfonylphenoxy)ethanone
SMILESC[C@@H]1C[C@H](C)CN(C(=O)COc2cccc(S(C)(=O)=O)c2)C1
InChIInChI=1S/C16H23NO4S/c1-12-7-13(2)10-17(9-12)16(18)11-21-14-5-4-6-15(8-14)22(3,19)20/h4-6,8,12-13H,7,9-11H2,1-3H3/t12-,13+
InChIKeyZXXILQBPDQAPOT-BETUJISGSA-N
XLogP1.97
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-(3-methylsulfonylphenoxy)ethanone?
The IUPAC name of 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-(3-methylsulfonylphenoxy)ethanone (CID 94140358) is 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-(3-methylsulfonylphenoxy)ethanone.
What is the SMILES notation for 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-(3-methylsulfonylphenoxy)ethanone?
The canonical SMILES for 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-(3-methylsulfonylphenoxy)ethanone is C[C@@H]1C[C@H](C)CN(C(=O)COc2cccc(S(C)(=O)=O)c2)C1.
What is the InChIKey of 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-(3-methylsulfonylphenoxy)ethanone?
The InChIKey is ZXXILQBPDQAPOT-BETUJISGSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-12-7-13(2)10-17(9-12)16(18)11-21-14-5-4-6-15(8-14)22(3,19)20/h4-6,8,12-13H,7,9-11H2,1-3H3/t12-,13+.
What are the key properties of 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-(3-methylsulfonylphenoxy)ethanone?
1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-(3-methylsulfonylphenoxy)ethanone has a molecular weight of 325.43 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-(3-methylsulfonylphenoxy)ethanone is sourced from PubChem (CID 94140358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).