[3-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-(oxazinan-2-yl)methanone

C17H24N2O5S — CID 42512088

IUPAC[3-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-(oxazinan-2-yl)methanone
SMILESCS(=O)(=O)N1CCC(Oc2cccc(C(=O)N3CCCCO3)c2)CC1
InChIInChI=1S/C17H24N2O5S/c1-25(21,22)18-10-7-15(8-11-18)24-16-6-4-5-14(13-16)17(20)19-9-2-3-12-23-19/h4-6,13,15H,2-3,7-12H2,1H3
InChIKeyKZLLJGVWEDGROR-UHFFFAOYSA-N
MW368.46 g/mol
LogP1.66
Rot. Bonds4

About [3-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-(oxazinan-2-yl)methanone

[3-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-(oxazinan-2-yl)methanone (PubChem CID 42512088) has the molecular formula C17H24N2O5S and a molecular weight of 368.46 g/mol. Its IUPAC name is [3-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-(oxazinan-2-yl)methanone.

Molecular Properties

Compound Name[3-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-(oxazinan-2-yl)methanone
PubChem CID42512088
Molecular FormulaC17H24N2O5S
Molecular Weight368.46 g/mol
Exact Mass368.14
IUPAC Name[3-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-(oxazinan-2-yl)methanone
SMILESCS(=O)(=O)N1CCC(Oc2cccc(C(=O)N3CCCCO3)c2)CC1
InChIInChI=1S/C17H24N2O5S/c1-25(21,22)18-10-7-15(8-11-18)24-16-6-4-5-14(13-16)17(20)19-9-2-3-12-23-19/h4-6,13,15H,2-3,7-12H2,1H3
InChIKeyKZLLJGVWEDGROR-UHFFFAOYSA-N
XLogP1.66
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-(oxazinan-2-yl)methanone?
The IUPAC name of [3-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-(oxazinan-2-yl)methanone (CID 42512088) is [3-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-(oxazinan-2-yl)methanone.
What is the SMILES notation for [3-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-(oxazinan-2-yl)methanone?
The canonical SMILES for [3-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-(oxazinan-2-yl)methanone is CS(=O)(=O)N1CCC(Oc2cccc(C(=O)N3CCCCO3)c2)CC1.
What is the InChIKey of [3-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-(oxazinan-2-yl)methanone?
The InChIKey is KZLLJGVWEDGROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5S/c1-25(21,22)18-10-7-15(8-11-18)24-16-6-4-5-14(13-16)17(20)19-9-2-3-12-23-19/h4-6,13,15H,2-3,7-12H2,1H3.
What are the key properties of [3-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-(oxazinan-2-yl)methanone?
[3-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-(oxazinan-2-yl)methanone has a molecular weight of 368.46 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-(oxazinan-2-yl)methanone is sourced from PubChem (CID 42512088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).