4-[1-(3-chloro-4-fluorophenyl)sulfonylazetidin-3-yl]oxy-1,6-dimethylpyridin-2-one

C16H16ClFN2O4S — CID 86265560

IUPAC4-[1-(3-chloro-4-fluorophenyl)sulfonylazetidin-3-yl]oxy-1,6-dimethylpyridin-2-one
SMILESCc1cc(OC2CN(S(=O)(=O)c3ccc(F)c(Cl)c3)C2)cc(=O)n1C
InChIInChI=1S/C16H16ClFN2O4S/c1-10-5-11(6-16(21)19(10)2)24-12-8-20(9-12)25(22,23)13-3-4-15(18)14(17)7-13/h3-7,12H,8-9H2,1-2H3
InChIKeyXVOVHSMKWDTKBB-UHFFFAOYSA-N
MW386.83 g/mol
LogP1.94
Rot. Bonds4

About 4-[1-(3-chloro-4-fluorophenyl)sulfonylazetidin-3-yl]oxy-1,6-dimethylpyridin-2-one

4-[1-(3-chloro-4-fluorophenyl)sulfonylazetidin-3-yl]oxy-1,6-dimethylpyridin-2-one (PubChem CID 86265560) has the molecular formula C16H16ClFN2O4S and a molecular weight of 386.83 g/mol. Its IUPAC name is 4-[1-(3-chloro-4-fluorophenyl)sulfonylazetidin-3-yl]oxy-1,6-dimethylpyridin-2-one.

Molecular Properties

Compound Name4-[1-(3-chloro-4-fluorophenyl)sulfonylazetidin-3-yl]oxy-1,6-dimethylpyridin-2-one
PubChem CID86265560
Molecular FormulaC16H16ClFN2O4S
Molecular Weight386.83 g/mol
Exact Mass386.05
IUPAC Name4-[1-(3-chloro-4-fluorophenyl)sulfonylazetidin-3-yl]oxy-1,6-dimethylpyridin-2-one
SMILESCc1cc(OC2CN(S(=O)(=O)c3ccc(F)c(Cl)c3)C2)cc(=O)n1C
InChIInChI=1S/C16H16ClFN2O4S/c1-10-5-11(6-16(21)19(10)2)24-12-8-20(9-12)25(22,23)13-3-4-15(18)14(17)7-13/h3-7,12H,8-9H2,1-2H3
InChIKeyXVOVHSMKWDTKBB-UHFFFAOYSA-N
XLogP1.94
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.83
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-chloro-4-fluorophenyl)sulfonylazetidin-3-yl]oxy-1,6-dimethylpyridin-2-one?
The IUPAC name of 4-[1-(3-chloro-4-fluorophenyl)sulfonylazetidin-3-yl]oxy-1,6-dimethylpyridin-2-one (CID 86265560) is 4-[1-(3-chloro-4-fluorophenyl)sulfonylazetidin-3-yl]oxy-1,6-dimethylpyridin-2-one.
What is the SMILES notation for 4-[1-(3-chloro-4-fluorophenyl)sulfonylazetidin-3-yl]oxy-1,6-dimethylpyridin-2-one?
The canonical SMILES for 4-[1-(3-chloro-4-fluorophenyl)sulfonylazetidin-3-yl]oxy-1,6-dimethylpyridin-2-one is Cc1cc(OC2CN(S(=O)(=O)c3ccc(F)c(Cl)c3)C2)cc(=O)n1C.
What is the InChIKey of 4-[1-(3-chloro-4-fluorophenyl)sulfonylazetidin-3-yl]oxy-1,6-dimethylpyridin-2-one?
The InChIKey is XVOVHSMKWDTKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN2O4S/c1-10-5-11(6-16(21)19(10)2)24-12-8-20(9-12)25(22,23)13-3-4-15(18)14(17)7-13/h3-7,12H,8-9H2,1-2H3.
What are the key properties of 4-[1-(3-chloro-4-fluorophenyl)sulfonylazetidin-3-yl]oxy-1,6-dimethylpyridin-2-one?
4-[1-(3-chloro-4-fluorophenyl)sulfonylazetidin-3-yl]oxy-1,6-dimethylpyridin-2-one has a molecular weight of 386.83 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-chloro-4-fluorophenyl)sulfonylazetidin-3-yl]oxy-1,6-dimethylpyridin-2-one is sourced from PubChem (CID 86265560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).