ethyl 5-cyano-2-methyl-6-[3-(2-phenylethylsulfonylcarbamoyl)azetidin-1-yl]pyridine-3-carboxylate

C22H24N4O5S — CID 69223141

IUPACethyl 5-cyano-2-methyl-6-[3-(2-phenylethylsulfonylcarbamoyl)azetidin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)CCc3ccccc3)C2)nc1C
InChIInChI=1S/C22H24N4O5S/c1-3-31-22(28)19-11-17(12-23)20(24-15(19)2)26-13-18(14-26)21(27)25-32(29,30)10-9-16-7-5-4-6-8-16/h4-8,11,18H,3,9-10,13-14H2,1-2H3,(H,25,27)
InChIKeyTXYSLOQUANFYQS-UHFFFAOYSA-N
MW456.52 g/mol
LogP1.56
Rot. Bonds8

About ethyl 5-cyano-2-methyl-6-[3-(2-phenylethylsulfonylcarbamoyl)azetidin-1-yl]pyridine-3-carboxylate

ethyl 5-cyano-2-methyl-6-[3-(2-phenylethylsulfonylcarbamoyl)azetidin-1-yl]pyridine-3-carboxylate (PubChem CID 69223141) has the molecular formula C22H24N4O5S and a molecular weight of 456.52 g/mol. Its IUPAC name is ethyl 5-cyano-2-methyl-6-[3-(2-phenylethylsulfonylcarbamoyl)azetidin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-2-methyl-6-[3-(2-phenylethylsulfonylcarbamoyl)azetidin-1-yl]pyridine-3-carboxylate
PubChem CID69223141
Molecular FormulaC22H24N4O5S
Molecular Weight456.52 g/mol
Exact Mass456.15
IUPAC Nameethyl 5-cyano-2-methyl-6-[3-(2-phenylethylsulfonylcarbamoyl)azetidin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)CCc3ccccc3)C2)nc1C
InChIInChI=1S/C22H24N4O5S/c1-3-31-22(28)19-11-17(12-23)20(24-15(19)2)26-13-18(14-26)21(27)25-32(29,30)10-9-16-7-5-4-6-8-16/h4-8,11,18H,3,9-10,13-14H2,1-2H3,(H,25,27)
InChIKeyTXYSLOQUANFYQS-UHFFFAOYSA-N
XLogP1.56
TPSA129.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-2-methyl-6-[3-(2-phenylethylsulfonylcarbamoyl)azetidin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-2-methyl-6-[3-(2-phenylethylsulfonylcarbamoyl)azetidin-1-yl]pyridine-3-carboxylate (CID 69223141) is ethyl 5-cyano-2-methyl-6-[3-(2-phenylethylsulfonylcarbamoyl)azetidin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-2-methyl-6-[3-(2-phenylethylsulfonylcarbamoyl)azetidin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-2-methyl-6-[3-(2-phenylethylsulfonylcarbamoyl)azetidin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)CCc3ccccc3)C2)nc1C.
What is the InChIKey of ethyl 5-cyano-2-methyl-6-[3-(2-phenylethylsulfonylcarbamoyl)azetidin-1-yl]pyridine-3-carboxylate?
The InChIKey is TXYSLOQUANFYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5S/c1-3-31-22(28)19-11-17(12-23)20(24-15(19)2)26-13-18(14-26)21(27)25-32(29,30)10-9-16-7-5-4-6-8-16/h4-8,11,18H,3,9-10,13-14H2,1-2H3,(H,25,27).
What are the key properties of ethyl 5-cyano-2-methyl-6-[3-(2-phenylethylsulfonylcarbamoyl)azetidin-1-yl]pyridine-3-carboxylate?
ethyl 5-cyano-2-methyl-6-[3-(2-phenylethylsulfonylcarbamoyl)azetidin-1-yl]pyridine-3-carboxylate has a molecular weight of 456.52 g/mol, XLogP of 1.56, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-2-methyl-6-[3-(2-phenylethylsulfonylcarbamoyl)azetidin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 69223141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).