ethyl 6-[3-[(4-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate

C21H21ClN4O5S — CID 15983053

IUPACethyl 6-[3-[(4-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccc(Cl)cc3)C2)nc1C
InChIInChI=1S/C21H21ClN4O5S/c1-3-31-21(28)18-8-15(9-23)19(24-13(18)2)26-10-16(11-26)20(27)25-32(29,30)12-14-4-6-17(22)7-5-14/h4-8,16H,3,10-12H2,1-2H3,(H,25,27)
InChIKeyFZGNWTQJSVKAPD-UHFFFAOYSA-N
MW476.94 g/mol
LogP2.17
Rot. Bonds7

About ethyl 6-[3-[(4-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate

ethyl 6-[3-[(4-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate (PubChem CID 15983053) has the molecular formula C21H21ClN4O5S and a molecular weight of 476.94 g/mol. Its IUPAC name is ethyl 6-[3-[(4-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[3-[(4-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate
PubChem CID15983053
Molecular FormulaC21H21ClN4O5S
Molecular Weight476.94 g/mol
Exact Mass476.09
IUPAC Nameethyl 6-[3-[(4-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccc(Cl)cc3)C2)nc1C
InChIInChI=1S/C21H21ClN4O5S/c1-3-31-21(28)18-8-15(9-23)19(24-13(18)2)26-10-16(11-26)20(27)25-32(29,30)12-14-4-6-17(22)7-5-14/h4-8,16H,3,10-12H2,1-2H3,(H,25,27)
InChIKeyFZGNWTQJSVKAPD-UHFFFAOYSA-N
XLogP2.17
TPSA129.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.94
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[3-[(4-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate?
The IUPAC name of ethyl 6-[3-[(4-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate (CID 15983053) is ethyl 6-[3-[(4-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[3-[(4-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[3-[(4-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccc(Cl)cc3)C2)nc1C.
What is the InChIKey of ethyl 6-[3-[(4-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate?
The InChIKey is FZGNWTQJSVKAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O5S/c1-3-31-21(28)18-8-15(9-23)19(24-13(18)2)26-10-16(11-26)20(27)25-32(29,30)12-14-4-6-17(22)7-5-14/h4-8,16H,3,10-12H2,1-2H3,(H,25,27).
What are the key properties of ethyl 6-[3-[(4-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate?
ethyl 6-[3-[(4-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate has a molecular weight of 476.94 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[3-[(4-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 15983053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).