1-[3-(3-hydroxy-4-methylpiperidin-1-yl)sulfonylphenyl]ethanone

C14H19NO4S — CID 103896772

IUPAC1-[3-(3-hydroxy-4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
SMILESCC(=O)c1cccc(S(=O)(=O)N2CCC(C)C(O)C2)c1
InChIInChI=1S/C14H19NO4S/c1-10-6-7-15(9-14(10)17)20(18,19)13-5-3-4-12(8-13)11(2)16/h3-5,8,10,14,17H,6-7,9H2,1-2H3
InChIKeyBQZIGCFMFKBYMW-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.28
Rot. Bonds3

About 1-[3-(3-hydroxy-4-methylpiperidin-1-yl)sulfonylphenyl]ethanone

1-[3-(3-hydroxy-4-methylpiperidin-1-yl)sulfonylphenyl]ethanone (PubChem CID 103896772) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 1-[3-(3-hydroxy-4-methylpiperidin-1-yl)sulfonylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-(3-hydroxy-4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
PubChem CID103896772
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name1-[3-(3-hydroxy-4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
SMILESCC(=O)c1cccc(S(=O)(=O)N2CCC(C)C(O)C2)c1
InChIInChI=1S/C14H19NO4S/c1-10-6-7-15(9-14(10)17)20(18,19)13-5-3-4-12(8-13)11(2)16/h3-5,8,10,14,17H,6-7,9H2,1-2H3
InChIKeyBQZIGCFMFKBYMW-UHFFFAOYSA-N
XLogP1.28
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-hydroxy-4-methylpiperidin-1-yl)sulfonylphenyl]ethanone?
The IUPAC name of 1-[3-(3-hydroxy-4-methylpiperidin-1-yl)sulfonylphenyl]ethanone (CID 103896772) is 1-[3-(3-hydroxy-4-methylpiperidin-1-yl)sulfonylphenyl]ethanone.
What is the SMILES notation for 1-[3-(3-hydroxy-4-methylpiperidin-1-yl)sulfonylphenyl]ethanone?
The canonical SMILES for 1-[3-(3-hydroxy-4-methylpiperidin-1-yl)sulfonylphenyl]ethanone is CC(=O)c1cccc(S(=O)(=O)N2CCC(C)C(O)C2)c1.
What is the InChIKey of 1-[3-(3-hydroxy-4-methylpiperidin-1-yl)sulfonylphenyl]ethanone?
The InChIKey is BQZIGCFMFKBYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-10-6-7-15(9-14(10)17)20(18,19)13-5-3-4-12(8-13)11(2)16/h3-5,8,10,14,17H,6-7,9H2,1-2H3.
What are the key properties of 1-[3-(3-hydroxy-4-methylpiperidin-1-yl)sulfonylphenyl]ethanone?
1-[3-(3-hydroxy-4-methylpiperidin-1-yl)sulfonylphenyl]ethanone has a molecular weight of 297.38 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-hydroxy-4-methylpiperidin-1-yl)sulfonylphenyl]ethanone is sourced from PubChem (CID 103896772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).