1,6-dimethyl-4-[1-(3-methylphenyl)sulfonylazetidin-3-yl]oxypyridin-2-one

C17H20N2O4S — CID 86265558

IUPAC1,6-dimethyl-4-[1-(3-methylphenyl)sulfonylazetidin-3-yl]oxypyridin-2-one
SMILESCc1cccc(S(=O)(=O)N2CC(Oc3cc(C)n(C)c(=O)c3)C2)c1
InChIInChI=1S/C17H20N2O4S/c1-12-5-4-6-16(7-12)24(21,22)19-10-15(11-19)23-14-8-13(2)18(3)17(20)9-14/h4-9,15H,10-11H2,1-3H3
InChIKeyWAUIVGFEAVISMM-UHFFFAOYSA-N
MW348.42 g/mol
LogP1.45
Rot. Bonds4

About 1,6-dimethyl-4-[1-(3-methylphenyl)sulfonylazetidin-3-yl]oxypyridin-2-one

1,6-dimethyl-4-[1-(3-methylphenyl)sulfonylazetidin-3-yl]oxypyridin-2-one (PubChem CID 86265558) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is 1,6-dimethyl-4-[1-(3-methylphenyl)sulfonylazetidin-3-yl]oxypyridin-2-one.

Molecular Properties

Compound Name1,6-dimethyl-4-[1-(3-methylphenyl)sulfonylazetidin-3-yl]oxypyridin-2-one
PubChem CID86265558
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Name1,6-dimethyl-4-[1-(3-methylphenyl)sulfonylazetidin-3-yl]oxypyridin-2-one
SMILESCc1cccc(S(=O)(=O)N2CC(Oc3cc(C)n(C)c(=O)c3)C2)c1
InChIInChI=1S/C17H20N2O4S/c1-12-5-4-6-16(7-12)24(21,22)19-10-15(11-19)23-14-8-13(2)18(3)17(20)9-14/h4-9,15H,10-11H2,1-3H3
InChIKeyWAUIVGFEAVISMM-UHFFFAOYSA-N
XLogP1.45
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,6-dimethyl-4-[1-(3-methylphenyl)sulfonylazetidin-3-yl]oxypyridin-2-one?
The IUPAC name of 1,6-dimethyl-4-[1-(3-methylphenyl)sulfonylazetidin-3-yl]oxypyridin-2-one (CID 86265558) is 1,6-dimethyl-4-[1-(3-methylphenyl)sulfonylazetidin-3-yl]oxypyridin-2-one.
What is the SMILES notation for 1,6-dimethyl-4-[1-(3-methylphenyl)sulfonylazetidin-3-yl]oxypyridin-2-one?
The canonical SMILES for 1,6-dimethyl-4-[1-(3-methylphenyl)sulfonylazetidin-3-yl]oxypyridin-2-one is Cc1cccc(S(=O)(=O)N2CC(Oc3cc(C)n(C)c(=O)c3)C2)c1.
What is the InChIKey of 1,6-dimethyl-4-[1-(3-methylphenyl)sulfonylazetidin-3-yl]oxypyridin-2-one?
The InChIKey is WAUIVGFEAVISMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-12-5-4-6-16(7-12)24(21,22)19-10-15(11-19)23-14-8-13(2)18(3)17(20)9-14/h4-9,15H,10-11H2,1-3H3.
What are the key properties of 1,6-dimethyl-4-[1-(3-methylphenyl)sulfonylazetidin-3-yl]oxypyridin-2-one?
1,6-dimethyl-4-[1-(3-methylphenyl)sulfonylazetidin-3-yl]oxypyridin-2-one has a molecular weight of 348.42 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dimethyl-4-[1-(3-methylphenyl)sulfonylazetidin-3-yl]oxypyridin-2-one is sourced from PubChem (CID 86265558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).