ethyl 5-cyano-6-[3-[(3,5-dichlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate

C21H20Cl2N4O5S — CID 15983296

IUPACethyl 5-cyano-6-[3-[(3,5-dichlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3cc(Cl)cc(Cl)c3)C2)nc1C
InChIInChI=1S/C21H20Cl2N4O5S/c1-3-32-21(29)18-6-14(8-24)19(25-12(18)2)27-9-15(10-27)20(28)26-33(30,31)11-13-4-16(22)7-17(23)5-13/h4-7,15H,3,9-11H2,1-2H3,(H,26,28)
InChIKeyGEUWGPOYJULDMW-UHFFFAOYSA-N
MW511.39 g/mol
LogP2.83
Rot. Bonds7

About ethyl 5-cyano-6-[3-[(3,5-dichlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate

ethyl 5-cyano-6-[3-[(3,5-dichlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate (PubChem CID 15983296) has the molecular formula C21H20Cl2N4O5S and a molecular weight of 511.39 g/mol. Its IUPAC name is ethyl 5-cyano-6-[3-[(3,5-dichlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-6-[3-[(3,5-dichlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate
PubChem CID15983296
Molecular FormulaC21H20Cl2N4O5S
Molecular Weight511.39 g/mol
Exact Mass510.05
IUPAC Nameethyl 5-cyano-6-[3-[(3,5-dichlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3cc(Cl)cc(Cl)c3)C2)nc1C
InChIInChI=1S/C21H20Cl2N4O5S/c1-3-32-21(29)18-6-14(8-24)19(25-12(18)2)27-9-15(10-27)20(28)26-33(30,31)11-13-4-16(22)7-17(23)5-13/h4-7,15H,3,9-11H2,1-2H3,(H,26,28)
InChIKeyGEUWGPOYJULDMW-UHFFFAOYSA-N
XLogP2.83
TPSA129.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.39
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 5-cyano-6-[3-[(3,5-dichlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate with MolForge

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Related Compounds

ethyl 5-cyano-6-[3-[(2-methoxycarbonylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate
CID 15982925
ethyl 5-cyano-6-[3-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate
CID 11539926
ethyl 5-cyano-6-[3-[(4-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
CID 24794533
ethyl 5-cyano-2-(difluoromethyl)-6-[3-[(4-fluoro-3-methylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylate
CID 24794829
ethyl 6-[3-(benzylsulfonylcarbamoyl)azetidin-1-yl]-5-cyano-2-(ethylsulfanylmethyl)pyridine-3-carboxylate
CID 25000179
ethyl 6-[3-[(2-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate
CID 24794988
ethyl 6-[3-[(2-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(fluoromethyl)pyridine-3-carboxylate
CID 68701928
ethyl 6-[3-[(2-chloro-4-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate
CID 24794830
ethyl 6-(3-aminoazetidin-1-yl)-5-cyano-2-methylpyridine-3-carboxylate
CID 68913702
1-(3-cyano-6-methyl-5-propan-2-yloxycarbonyl-2-pyridinyl)piperidine-4-carboxylic acid;propan-2-yl 6-[4-[(4-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate
CID 69299841
ethyl 2-(2-acetamidoethylsulfanylmethyl)-6-[3-(benzylsulfonylcarbamoyl)azetidin-1-yl]-5-cyanopyridine-3-carboxylate
CID 25000517
ethyl 6-[4-[(3-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate;ethyl 6-[4-[(4-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate
CID 87609157

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-6-[3-[(3,5-dichlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-6-[3-[(3,5-dichlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate (CID 15983296) is ethyl 5-cyano-6-[3-[(3,5-dichlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-6-[3-[(3,5-dichlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-6-[3-[(3,5-dichlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3cc(Cl)cc(Cl)c3)C2)nc1C.
What is the InChIKey of ethyl 5-cyano-6-[3-[(3,5-dichlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate?
The InChIKey is GEUWGPOYJULDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N4O5S/c1-3-32-21(29)18-6-14(8-24)19(25-12(18)2)27-9-15(10-27)20(28)26-33(30,31)11-13-4-16(22)7-17(23)5-13/h4-7,15H,3,9-11H2,1-2H3,(H,26,28).
What are the key properties of ethyl 5-cyano-6-[3-[(3,5-dichlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate?
ethyl 5-cyano-6-[3-[(3,5-dichlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate has a molecular weight of 511.39 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-6-[3-[(3,5-dichlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 15983296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).