2-[4-(2-hydroxyacetyl)phenyl]-1-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)ethanone

C25H25NO5S — CID 152912303

IUPAC2-[4-(2-hydroxyacetyl)phenyl]-1-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)ethanone
SMILESO=C(CO)c1ccc(CC(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1
InChIInChI=1S/C25H25NO5S/c27-17-25(29)20-7-5-18(6-8-20)15-24(28)21-11-13-26(14-12-21)32(30,31)23-10-9-19-3-1-2-4-22(19)16-23/h1-10,16,21,27H,11-15,17H2
InChIKeyUHLDAHPALFJMRH-UHFFFAOYSA-N
MW451.54 g/mol
LogP3.23
Rot. Bonds7

About 2-[4-(2-hydroxyacetyl)phenyl]-1-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)ethanone

2-[4-(2-hydroxyacetyl)phenyl]-1-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)ethanone (PubChem CID 152912303) has the molecular formula C25H25NO5S and a molecular weight of 451.54 g/mol. Its IUPAC name is 2-[4-(2-hydroxyacetyl)phenyl]-1-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)ethanone.

Molecular Properties

Compound Name2-[4-(2-hydroxyacetyl)phenyl]-1-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)ethanone
PubChem CID152912303
Molecular FormulaC25H25NO5S
Molecular Weight451.54 g/mol
Exact Mass451.15
IUPAC Name2-[4-(2-hydroxyacetyl)phenyl]-1-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)ethanone
SMILESO=C(CO)c1ccc(CC(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1
InChIInChI=1S/C25H25NO5S/c27-17-25(29)20-7-5-18(6-8-20)15-24(28)21-11-13-26(14-12-21)32(30,31)23-10-9-19-3-1-2-4-22(19)16-23/h1-10,16,21,27H,11-15,17H2
InChIKeyUHLDAHPALFJMRH-UHFFFAOYSA-N
XLogP3.23
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-hydroxyacetyl)phenyl]-1-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)ethanone?
The IUPAC name of 2-[4-(2-hydroxyacetyl)phenyl]-1-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)ethanone (CID 152912303) is 2-[4-(2-hydroxyacetyl)phenyl]-1-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)ethanone.
What is the SMILES notation for 2-[4-(2-hydroxyacetyl)phenyl]-1-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)ethanone?
The canonical SMILES for 2-[4-(2-hydroxyacetyl)phenyl]-1-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)ethanone is O=C(CO)c1ccc(CC(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1.
What is the InChIKey of 2-[4-(2-hydroxyacetyl)phenyl]-1-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)ethanone?
The InChIKey is UHLDAHPALFJMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO5S/c27-17-25(29)20-7-5-18(6-8-20)15-24(28)21-11-13-26(14-12-21)32(30,31)23-10-9-19-3-1-2-4-22(19)16-23/h1-10,16,21,27H,11-15,17H2.
What are the key properties of 2-[4-(2-hydroxyacetyl)phenyl]-1-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)ethanone?
2-[4-(2-hydroxyacetyl)phenyl]-1-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)ethanone has a molecular weight of 451.54 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-hydroxyacetyl)phenyl]-1-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)ethanone is sourced from PubChem (CID 152912303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).