4-[1-(4-ethoxyphenyl)sulfonylazetidin-3-yl]oxy-6-methylpyran-2-one

C17H19NO6S — CID 121155734

IUPAC4-[1-(4-ethoxyphenyl)sulfonylazetidin-3-yl]oxy-6-methylpyran-2-one
SMILESCCOc1ccc(S(=O)(=O)N2CC(Oc3cc(C)oc(=O)c3)C2)cc1
InChIInChI=1S/C17H19NO6S/c1-3-22-13-4-6-16(7-5-13)25(20,21)18-10-15(11-18)24-14-8-12(2)23-17(19)9-14/h4-9,15H,3,10-11H2,1-2H3
InChIKeyITKSSRJULPMPAA-UHFFFAOYSA-N
MW365.41 g/mol
LogP1.80
Rot. Bonds6

About 4-[1-(4-ethoxyphenyl)sulfonylazetidin-3-yl]oxy-6-methylpyran-2-one

4-[1-(4-ethoxyphenyl)sulfonylazetidin-3-yl]oxy-6-methylpyran-2-one (PubChem CID 121155734) has the molecular formula C17H19NO6S and a molecular weight of 365.41 g/mol. Its IUPAC name is 4-[1-(4-ethoxyphenyl)sulfonylazetidin-3-yl]oxy-6-methylpyran-2-one.

Molecular Properties

Compound Name4-[1-(4-ethoxyphenyl)sulfonylazetidin-3-yl]oxy-6-methylpyran-2-one
PubChem CID121155734
Molecular FormulaC17H19NO6S
Molecular Weight365.41 g/mol
Exact Mass365.09
IUPAC Name4-[1-(4-ethoxyphenyl)sulfonylazetidin-3-yl]oxy-6-methylpyran-2-one
SMILESCCOc1ccc(S(=O)(=O)N2CC(Oc3cc(C)oc(=O)c3)C2)cc1
InChIInChI=1S/C17H19NO6S/c1-3-22-13-4-6-16(7-5-13)25(20,21)18-10-15(11-18)24-14-8-12(2)23-17(19)9-14/h4-9,15H,3,10-11H2,1-2H3
InChIKeyITKSSRJULPMPAA-UHFFFAOYSA-N
XLogP1.80
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-(2,4-dichloro-5-methylphenyl)sulfonylazetidin-3-yl]oxy-6-methylpyran-2-one
CID 121155731
4-(1-cyclopropylsulfonylazetidin-3-yl)oxy-6-methylpyran-2-one
CID 86265520
4-[(3R)-1-[4-(4-fluorophenyl)phenyl]sulfonylpyrrolidin-3-yl]oxy-6-methylpyran-2-one
CID 99877957
4-[1-(2-ethoxyphenyl)sulfonylpyrrolidin-3-yl]oxy-6-methylpyran-2-one
CID 90628865
4-[1-[3-(4-chlorophenyl)phenyl]sulfonylazetidin-3-yl]oxy-6-methylpyran-2-one
CID 121155758
1-(4-ethoxyphenyl)sulfonylpyrrolidine-3,4-diol
CID 106672603
4-[1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-4-yl]oxy-6-methylpyran-2-one
CID 90629242
6-methyl-4-[1-(2,3,5,6-tetramethylphenyl)sulfonylpyrrolidin-3-yl]oxypyran-2-one
CID 90628877
4-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]oxy-6-methylpyran-2-one
CID 90629229
1-(4-ethoxyphenyl)sulfonyl-3-[(3-fluorophenyl)methoxy]azetidine
CID 53089852

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-ethoxyphenyl)sulfonylazetidin-3-yl]oxy-6-methylpyran-2-one?
The IUPAC name of 4-[1-(4-ethoxyphenyl)sulfonylazetidin-3-yl]oxy-6-methylpyran-2-one (CID 121155734) is 4-[1-(4-ethoxyphenyl)sulfonylazetidin-3-yl]oxy-6-methylpyran-2-one.
What is the SMILES notation for 4-[1-(4-ethoxyphenyl)sulfonylazetidin-3-yl]oxy-6-methylpyran-2-one?
The canonical SMILES for 4-[1-(4-ethoxyphenyl)sulfonylazetidin-3-yl]oxy-6-methylpyran-2-one is CCOc1ccc(S(=O)(=O)N2CC(Oc3cc(C)oc(=O)c3)C2)cc1.
What is the InChIKey of 4-[1-(4-ethoxyphenyl)sulfonylazetidin-3-yl]oxy-6-methylpyran-2-one?
The InChIKey is ITKSSRJULPMPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO6S/c1-3-22-13-4-6-16(7-5-13)25(20,21)18-10-15(11-18)24-14-8-12(2)23-17(19)9-14/h4-9,15H,3,10-11H2,1-2H3.
What are the key properties of 4-[1-(4-ethoxyphenyl)sulfonylazetidin-3-yl]oxy-6-methylpyran-2-one?
4-[1-(4-ethoxyphenyl)sulfonylazetidin-3-yl]oxy-6-methylpyran-2-one has a molecular weight of 365.41 g/mol, XLogP of 1.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-ethoxyphenyl)sulfonylazetidin-3-yl]oxy-6-methylpyran-2-one is sourced from PubChem (CID 121155734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).