4-(1-cyclopropylsulfonylazetidin-3-yl)oxy-6-methylpyran-2-one

C12H15NO5S — CID 86265520

IUPAC4-(1-cyclopropylsulfonylazetidin-3-yl)oxy-6-methylpyran-2-one
SMILESCc1cc(OC2CN(S(=O)(=O)C3CC3)C2)cc(=O)o1
InChIInChI=1S/C12H15NO5S/c1-8-4-9(5-12(14)17-8)18-10-6-13(7-10)19(15,16)11-2-3-11/h4-5,10-11H,2-3,6-7H2,1H3
InChIKeyXBPMXXSGGHBMBA-UHFFFAOYSA-N
MW285.32 g/mol
LogP0.50
Rot. Bonds4

About 4-(1-cyclopropylsulfonylazetidin-3-yl)oxy-6-methylpyran-2-one

4-(1-cyclopropylsulfonylazetidin-3-yl)oxy-6-methylpyran-2-one (PubChem CID 86265520) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is 4-(1-cyclopropylsulfonylazetidin-3-yl)oxy-6-methylpyran-2-one.

Molecular Properties

Compound Name4-(1-cyclopropylsulfonylazetidin-3-yl)oxy-6-methylpyran-2-one
PubChem CID86265520
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Name4-(1-cyclopropylsulfonylazetidin-3-yl)oxy-6-methylpyran-2-one
SMILESCc1cc(OC2CN(S(=O)(=O)C3CC3)C2)cc(=O)o1
InChIInChI=1S/C12H15NO5S/c1-8-4-9(5-12(14)17-8)18-10-6-13(7-10)19(15,16)11-2-3-11/h4-5,10-11H,2-3,6-7H2,1H3
InChIKeyXBPMXXSGGHBMBA-UHFFFAOYSA-N
XLogP0.50
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-(4-ethoxyphenyl)sulfonylazetidin-3-yl]oxy-6-methylpyran-2-one
CID 121155734
4-[1-(2,4-dichloro-5-methylphenyl)sulfonylazetidin-3-yl]oxy-6-methylpyran-2-one
CID 121155731
6-methyl-4-[1-(2,3,5,6-tetramethylphenyl)sulfonylpyrrolidin-3-yl]oxypyran-2-one
CID 90628877
6-methyl-4-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]oxypyran-2-one
CID 121155728
4-[1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]oxy-6-methylpyran-2-one
CID 90628899
4-[1-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]azetidin-3-yl]oxy-6-methylpyran-2-one
CID 86265528
4-[(3R)-1-[4-(4-fluorophenyl)phenyl]sulfonylpyrrolidin-3-yl]oxy-6-methylpyran-2-one
CID 99877957
4-[1-[3-(4-chlorophenyl)phenyl]sulfonylazetidin-3-yl]oxy-6-methylpyran-2-one
CID 121155758
4-[1-(2-ethoxyphenyl)sulfonylpyrrolidin-3-yl]oxy-6-methylpyran-2-one
CID 90628865
6-methyl-4-pyrrolidin-3-yloxypyran-2-one
CID 72716697
6-methyl-4-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-4-yl]oxypyran-2-one
CID 90629222
6-methyl-4-[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperidin-4-yl]oxypyran-2-one
CID 121155791

Frequently Asked Questions

What is the IUPAC name of 4-(1-cyclopropylsulfonylazetidin-3-yl)oxy-6-methylpyran-2-one?
The IUPAC name of 4-(1-cyclopropylsulfonylazetidin-3-yl)oxy-6-methylpyran-2-one (CID 86265520) is 4-(1-cyclopropylsulfonylazetidin-3-yl)oxy-6-methylpyran-2-one.
What is the SMILES notation for 4-(1-cyclopropylsulfonylazetidin-3-yl)oxy-6-methylpyran-2-one?
The canonical SMILES for 4-(1-cyclopropylsulfonylazetidin-3-yl)oxy-6-methylpyran-2-one is Cc1cc(OC2CN(S(=O)(=O)C3CC3)C2)cc(=O)o1.
What is the InChIKey of 4-(1-cyclopropylsulfonylazetidin-3-yl)oxy-6-methylpyran-2-one?
The InChIKey is XBPMXXSGGHBMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S/c1-8-4-9(5-12(14)17-8)18-10-6-13(7-10)19(15,16)11-2-3-11/h4-5,10-11H,2-3,6-7H2,1H3.
What are the key properties of 4-(1-cyclopropylsulfonylazetidin-3-yl)oxy-6-methylpyran-2-one?
4-(1-cyclopropylsulfonylazetidin-3-yl)oxy-6-methylpyran-2-one has a molecular weight of 285.32 g/mol, XLogP of 0.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyclopropylsulfonylazetidin-3-yl)oxy-6-methylpyran-2-one is sourced from PubChem (CID 86265520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).