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

C18H18ClFN2O4S — CID 121156141

IUPAC4-[1-(3-chloro-4-fluorophenyl)sulfonylazetidin-3-yl]oxy-1-cyclopropyl-6-methylpyridin-2-one
SMILESCc1cc(OC2CN(S(=O)(=O)c3ccc(F)c(Cl)c3)C2)cc(=O)n1C1CC1
InChIInChI=1S/C18H18ClFN2O4S/c1-11-6-13(7-18(23)22(11)12-2-3-12)26-14-9-21(10-14)27(24,25)15-4-5-17(20)16(19)8-15/h4-8,12,14H,2-3,9-10H2,1H3
InChIKeyLEVHYMWYLVOKMD-UHFFFAOYSA-N
MW412.87 g/mol
LogP2.74
Rot. Bonds5

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

4-[1-(3-chloro-4-fluorophenyl)sulfonylazetidin-3-yl]oxy-1-cyclopropyl-6-methylpyridin-2-one (PubChem CID 121156141) has the molecular formula C18H18ClFN2O4S and a molecular weight of 412.87 g/mol. Its IUPAC name is 4-[1-(3-chloro-4-fluorophenyl)sulfonylazetidin-3-yl]oxy-1-cyclopropyl-6-methylpyridin-2-one.

Molecular Properties

Compound Name4-[1-(3-chloro-4-fluorophenyl)sulfonylazetidin-3-yl]oxy-1-cyclopropyl-6-methylpyridin-2-one
PubChem CID121156141
Molecular FormulaC18H18ClFN2O4S
Molecular Weight412.87 g/mol
Exact Mass412.07
IUPAC Name4-[1-(3-chloro-4-fluorophenyl)sulfonylazetidin-3-yl]oxy-1-cyclopropyl-6-methylpyridin-2-one
SMILESCc1cc(OC2CN(S(=O)(=O)c3ccc(F)c(Cl)c3)C2)cc(=O)n1C1CC1
InChIInChI=1S/C18H18ClFN2O4S/c1-11-6-13(7-18(23)22(11)12-2-3-12)26-14-9-21(10-14)27(24,25)15-4-5-17(20)16(19)8-15/h4-8,12,14H,2-3,9-10H2,1H3
InChIKeyLEVHYMWYLVOKMD-UHFFFAOYSA-N
XLogP2.74
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.87
LogP ≤ 52.74
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-cyclopropyl-6-methylpyridin-2-one?
The IUPAC name of 4-[1-(3-chloro-4-fluorophenyl)sulfonylazetidin-3-yl]oxy-1-cyclopropyl-6-methylpyridin-2-one (CID 121156141) is 4-[1-(3-chloro-4-fluorophenyl)sulfonylazetidin-3-yl]oxy-1-cyclopropyl-6-methylpyridin-2-one.
What is the SMILES notation for 4-[1-(3-chloro-4-fluorophenyl)sulfonylazetidin-3-yl]oxy-1-cyclopropyl-6-methylpyridin-2-one?
The canonical SMILES for 4-[1-(3-chloro-4-fluorophenyl)sulfonylazetidin-3-yl]oxy-1-cyclopropyl-6-methylpyridin-2-one is Cc1cc(OC2CN(S(=O)(=O)c3ccc(F)c(Cl)c3)C2)cc(=O)n1C1CC1.
What is the InChIKey of 4-[1-(3-chloro-4-fluorophenyl)sulfonylazetidin-3-yl]oxy-1-cyclopropyl-6-methylpyridin-2-one?
The InChIKey is LEVHYMWYLVOKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN2O4S/c1-11-6-13(7-18(23)22(11)12-2-3-12)26-14-9-21(10-14)27(24,25)15-4-5-17(20)16(19)8-15/h4-8,12,14H,2-3,9-10H2,1H3.
What are the key properties of 4-[1-(3-chloro-4-fluorophenyl)sulfonylazetidin-3-yl]oxy-1-cyclopropyl-6-methylpyridin-2-one?
4-[1-(3-chloro-4-fluorophenyl)sulfonylazetidin-3-yl]oxy-1-cyclopropyl-6-methylpyridin-2-one has a molecular weight of 412.87 g/mol, XLogP of 2.74, 5 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-cyclopropyl-6-methylpyridin-2-one is sourced from PubChem (CID 121156141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).