ethyl 6-[3-(benzenesulfonylcarbamoyl)azetidin-1-yl]-5-cyano-2-methoxypyridine-3-carboxylate

C20H20N4O6S — CID 25164223

IUPACethyl 6-[3-(benzenesulfonylcarbamoyl)azetidin-1-yl]-5-cyano-2-methoxypyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)c3ccccc3)C2)nc1OC
InChIInChI=1S/C20H20N4O6S/c1-3-30-20(26)16-9-13(10-21)17(22-19(16)29-2)24-11-14(12-24)18(25)23-31(27,28)15-7-5-4-6-8-15/h4-9,14H,3,11-12H2,1-2H3,(H,23,25)
InChIKeyDXXHQTMRWAWCHC-UHFFFAOYSA-N
MW444.47 g/mol
LogP1.08
Rot. Bonds7

About ethyl 6-[3-(benzenesulfonylcarbamoyl)azetidin-1-yl]-5-cyano-2-methoxypyridine-3-carboxylate

ethyl 6-[3-(benzenesulfonylcarbamoyl)azetidin-1-yl]-5-cyano-2-methoxypyridine-3-carboxylate (PubChem CID 25164223) has the molecular formula C20H20N4O6S and a molecular weight of 444.47 g/mol. Its IUPAC name is ethyl 6-[3-(benzenesulfonylcarbamoyl)azetidin-1-yl]-5-cyano-2-methoxypyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[3-(benzenesulfonylcarbamoyl)azetidin-1-yl]-5-cyano-2-methoxypyridine-3-carboxylate
PubChem CID25164223
Molecular FormulaC20H20N4O6S
Molecular Weight444.47 g/mol
Exact Mass444.11
IUPAC Nameethyl 6-[3-(benzenesulfonylcarbamoyl)azetidin-1-yl]-5-cyano-2-methoxypyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)c3ccccc3)C2)nc1OC
InChIInChI=1S/C20H20N4O6S/c1-3-30-20(26)16-9-13(10-21)17(22-19(16)29-2)24-11-14(12-24)18(25)23-31(27,28)15-7-5-4-6-8-15/h4-9,14H,3,11-12H2,1-2H3,(H,23,25)
InChIKeyDXXHQTMRWAWCHC-UHFFFAOYSA-N
XLogP1.08
TPSA138.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 6-[3-(benzenesulfonylcarbamoyl)azetidin-1-yl]-5-cyano-2-methoxypyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 5-cyano-6-[3-[(2-methoxycarbonylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate
CID 15982925
CID 87817671
CID 87817671
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-[4-[(3-cyanophenyl)sulfonylcarbamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate
CID 68911874
ethyl 6-[3-(benzylsulfonylcarbamoyl)azetidin-1-yl]-5-cyano-2-(ethylsulfanylmethyl)pyridine-3-carboxylate
CID 25000179
difluoromethyl pyridine-3-carboxylate;ethyl 5-cyano-6-[3-[(4-cyanophenyl)sulfonylcarbamoyl]azetidin-1-yl]-2-(difluoromethyl)pyridine-3-carboxylate
CID 160572647
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 5-cyano-6-[3-[(3,5-dichlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate
CID 15983296
1-(3-cyano-5-ethoxycarbonyl-6-methylsulfanyl-2-pyridinyl)azetidine-3-carboxylic acid
CID 68597873
ethyl 6-[4-[(2-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-methoxypyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(3-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methoxypyridine-3-carboxylate
CID 162148371
ethyl 2-(2-acetamidoethylsulfanylmethyl)-6-[3-(benzylsulfonylcarbamoyl)azetidin-1-yl]-5-cyanopyridine-3-carboxylate
CID 25000517

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[3-(benzenesulfonylcarbamoyl)azetidin-1-yl]-5-cyano-2-methoxypyridine-3-carboxylate?
The IUPAC name of ethyl 6-[3-(benzenesulfonylcarbamoyl)azetidin-1-yl]-5-cyano-2-methoxypyridine-3-carboxylate (CID 25164223) is ethyl 6-[3-(benzenesulfonylcarbamoyl)azetidin-1-yl]-5-cyano-2-methoxypyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[3-(benzenesulfonylcarbamoyl)azetidin-1-yl]-5-cyano-2-methoxypyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[3-(benzenesulfonylcarbamoyl)azetidin-1-yl]-5-cyano-2-methoxypyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)c3ccccc3)C2)nc1OC.
What is the InChIKey of ethyl 6-[3-(benzenesulfonylcarbamoyl)azetidin-1-yl]-5-cyano-2-methoxypyridine-3-carboxylate?
The InChIKey is DXXHQTMRWAWCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O6S/c1-3-30-20(26)16-9-13(10-21)17(22-19(16)29-2)24-11-14(12-24)18(25)23-31(27,28)15-7-5-4-6-8-15/h4-9,14H,3,11-12H2,1-2H3,(H,23,25).
What are the key properties of ethyl 6-[3-(benzenesulfonylcarbamoyl)azetidin-1-yl]-5-cyano-2-methoxypyridine-3-carboxylate?
ethyl 6-[3-(benzenesulfonylcarbamoyl)azetidin-1-yl]-5-cyano-2-methoxypyridine-3-carboxylate has a molecular weight of 444.47 g/mol, XLogP of 1.08, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[3-(benzenesulfonylcarbamoyl)azetidin-1-yl]-5-cyano-2-methoxypyridine-3-carboxylate is sourced from PubChem (CID 25164223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).