1-cyclopropyl-6-methyl-4-[1-(2,3,5,6-tetramethylphenyl)sulfonylazetidin-3-yl]oxypyridin-2-one

C22H28N2O4S — CID 121156144

IUPAC1-cyclopropyl-6-methyl-4-[1-(2,3,5,6-tetramethylphenyl)sulfonylazetidin-3-yl]oxypyridin-2-one
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2CC(Oc3cc(C)n(C4CC4)c(=O)c3)C2)c1C
InChIInChI=1S/C22H28N2O4S/c1-13-8-14(2)17(5)22(16(13)4)29(26,27)23-11-20(12-23)28-19-9-15(3)24(18-6-7-18)21(25)10-19/h8-10,18,20H,6-7,11-12H2,1-5H3
InChIKeyNPQPFUCNQBMVIF-UHFFFAOYSA-N
MW416.54 g/mol
LogP3.18
Rot. Bonds5

About 1-cyclopropyl-6-methyl-4-[1-(2,3,5,6-tetramethylphenyl)sulfonylazetidin-3-yl]oxypyridin-2-one

1-cyclopropyl-6-methyl-4-[1-(2,3,5,6-tetramethylphenyl)sulfonylazetidin-3-yl]oxypyridin-2-one (PubChem CID 121156144) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is 1-cyclopropyl-6-methyl-4-[1-(2,3,5,6-tetramethylphenyl)sulfonylazetidin-3-yl]oxypyridin-2-one.

Molecular Properties

Compound Name1-cyclopropyl-6-methyl-4-[1-(2,3,5,6-tetramethylphenyl)sulfonylazetidin-3-yl]oxypyridin-2-one
PubChem CID121156144
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name1-cyclopropyl-6-methyl-4-[1-(2,3,5,6-tetramethylphenyl)sulfonylazetidin-3-yl]oxypyridin-2-one
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2CC(Oc3cc(C)n(C4CC4)c(=O)c3)C2)c1C
InChIInChI=1S/C22H28N2O4S/c1-13-8-14(2)17(5)22(16(13)4)29(26,27)23-11-20(12-23)28-19-9-15(3)24(18-6-7-18)21(25)10-19/h8-10,18,20H,6-7,11-12H2,1-5H3
InChIKeyNPQPFUCNQBMVIF-UHFFFAOYSA-N
XLogP3.18
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-methyl-4-[1-(2,3,5,6-tetramethylphenyl)sulfonylazetidin-3-yl]oxypyridin-2-one?
The IUPAC name of 1-cyclopropyl-6-methyl-4-[1-(2,3,5,6-tetramethylphenyl)sulfonylazetidin-3-yl]oxypyridin-2-one (CID 121156144) is 1-cyclopropyl-6-methyl-4-[1-(2,3,5,6-tetramethylphenyl)sulfonylazetidin-3-yl]oxypyridin-2-one.
What is the SMILES notation for 1-cyclopropyl-6-methyl-4-[1-(2,3,5,6-tetramethylphenyl)sulfonylazetidin-3-yl]oxypyridin-2-one?
The canonical SMILES for 1-cyclopropyl-6-methyl-4-[1-(2,3,5,6-tetramethylphenyl)sulfonylazetidin-3-yl]oxypyridin-2-one is Cc1cc(C)c(C)c(S(=O)(=O)N2CC(Oc3cc(C)n(C4CC4)c(=O)c3)C2)c1C.
What is the InChIKey of 1-cyclopropyl-6-methyl-4-[1-(2,3,5,6-tetramethylphenyl)sulfonylazetidin-3-yl]oxypyridin-2-one?
The InChIKey is NPQPFUCNQBMVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-13-8-14(2)17(5)22(16(13)4)29(26,27)23-11-20(12-23)28-19-9-15(3)24(18-6-7-18)21(25)10-19/h8-10,18,20H,6-7,11-12H2,1-5H3.
What are the key properties of 1-cyclopropyl-6-methyl-4-[1-(2,3,5,6-tetramethylphenyl)sulfonylazetidin-3-yl]oxypyridin-2-one?
1-cyclopropyl-6-methyl-4-[1-(2,3,5,6-tetramethylphenyl)sulfonylazetidin-3-yl]oxypyridin-2-one has a molecular weight of 416.54 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-methyl-4-[1-(2,3,5,6-tetramethylphenyl)sulfonylazetidin-3-yl]oxypyridin-2-one is sourced from PubChem (CID 121156144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).