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1-[4-(4-pyrimidin-4-yloxypiperidin-1-yl)sulfonylphenyl]ethanone

C17H19N3O4S — CID 121162251

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[4-(4-pyrimidin-4-yloxypiperidin-1-yl)sulfonylphenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCC(Oc3ccncn3)CC2)cc1
InChIInChI=1S/C17H19N3O4S/c1-13(21)14-2-4-16(5-3-14)25(22,23)20-10-7-15(8-11-20)24-17-6-9-18-12-19-17/h2-6,9,12,15H,7-8,10-11H2,1H3
InChIKeyTWUQCLKLFTXVEE-UHFFFAOYSA-N
MW361.42 g/mol
LogP1.91
Rot. Bonds5

About 1-[4-(4-pyrimidin-4-yloxypiperidin-1-yl)sulfonylphenyl]ethanone

1-[4-(4-pyrimidin-4-yloxypiperidin-1-yl)sulfonylphenyl]ethanone (PubChem CID 121162251) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is 1-[4-(4-pyrimidin-4-yloxypiperidin-1-yl)sulfonylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-(4-pyrimidin-4-yloxypiperidin-1-yl)sulfonylphenyl]ethanone
PubChem CID121162251
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Name1-[4-(4-pyrimidin-4-yloxypiperidin-1-yl)sulfonylphenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCC(Oc3ccncn3)CC2)cc1
InChIInChI=1S/C17H19N3O4S/c1-13(21)14-2-4-16(5-3-14)25(22,23)20-10-7-15(8-11-20)24-17-6-9-18-12-19-17/h2-6,9,12,15H,7-8,10-11H2,1H3
InChIKeyTWUQCLKLFTXVEE-UHFFFAOYSA-N
XLogP1.91
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-pyrimidin-4-yloxypiperidin-1-yl)sulfonylphenyl]ethanone?
The IUPAC name of 1-[4-(4-pyrimidin-4-yloxypiperidin-1-yl)sulfonylphenyl]ethanone (CID 121162251) is 1-[4-(4-pyrimidin-4-yloxypiperidin-1-yl)sulfonylphenyl]ethanone.
What is the SMILES notation for 1-[4-(4-pyrimidin-4-yloxypiperidin-1-yl)sulfonylphenyl]ethanone?
The canonical SMILES for 1-[4-(4-pyrimidin-4-yloxypiperidin-1-yl)sulfonylphenyl]ethanone is CC(=O)c1ccc(S(=O)(=O)N2CCC(Oc3ccncn3)CC2)cc1.
What is the InChIKey of 1-[4-(4-pyrimidin-4-yloxypiperidin-1-yl)sulfonylphenyl]ethanone?
The InChIKey is TWUQCLKLFTXVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4S/c1-13(21)14-2-4-16(5-3-14)25(22,23)20-10-7-15(8-11-20)24-17-6-9-18-12-19-17/h2-6,9,12,15H,7-8,10-11H2,1H3.
What are the key properties of 1-[4-(4-pyrimidin-4-yloxypiperidin-1-yl)sulfonylphenyl]ethanone?
1-[4-(4-pyrimidin-4-yloxypiperidin-1-yl)sulfonylphenyl]ethanone has a molecular weight of 361.42 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-pyrimidin-4-yloxypiperidin-1-yl)sulfonylphenyl]ethanone is sourced from PubChem (CID 121162251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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