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

C22H24N4O6S — CID 73294137

IUPACethyl 5-cyano-6-[3-[[4-(hydroxymethyl)phenyl]methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccc(CO)cc3)C2)nc1C
InChIInChI=1S/C22H24N4O6S/c1-3-32-22(29)19-8-17(9-23)20(24-14(19)2)26-10-18(11-26)21(28)25-33(30,31)13-16-6-4-15(12-27)5-7-16/h4-8,18,27H,3,10-13H2,1-2H3,(H,25,28)
InChIKeyIQWIOJAQGQOGMO-UHFFFAOYSA-N
MW472.52 g/mol
LogP1.01
Rot. Bonds8

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

ethyl 5-cyano-6-[3-[[4-(hydroxymethyl)phenyl]methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate (PubChem CID 73294137) has the molecular formula C22H24N4O6S and a molecular weight of 472.52 g/mol. Its IUPAC name is ethyl 5-cyano-6-[3-[[4-(hydroxymethyl)phenyl]methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-6-[3-[[4-(hydroxymethyl)phenyl]methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate
PubChem CID73294137
Molecular FormulaC22H24N4O6S
Molecular Weight472.52 g/mol
Exact Mass472.14
IUPAC Nameethyl 5-cyano-6-[3-[[4-(hydroxymethyl)phenyl]methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccc(CO)cc3)C2)nc1C
InChIInChI=1S/C22H24N4O6S/c1-3-32-22(29)19-8-17(9-23)20(24-14(19)2)26-10-18(11-26)21(28)25-33(30,31)13-16-6-4-15(12-27)5-7-16/h4-8,18,27H,3,10-13H2,1-2H3,(H,25,28)
InChIKeyIQWIOJAQGQOGMO-UHFFFAOYSA-N
XLogP1.01
TPSA149.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 5-cyano-6-[3-[[4-(hydroxymethyl)phenyl]methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-6-[3-[[4-(hydroxymethyl)phenyl]methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-6-[3-[[4-(hydroxymethyl)phenyl]methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate (CID 73294137) is ethyl 5-cyano-6-[3-[[4-(hydroxymethyl)phenyl]methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-6-[3-[[4-(hydroxymethyl)phenyl]methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-6-[3-[[4-(hydroxymethyl)phenyl]methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccc(CO)cc3)C2)nc1C.
What is the InChIKey of ethyl 5-cyano-6-[3-[[4-(hydroxymethyl)phenyl]methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate?
The InChIKey is IQWIOJAQGQOGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O6S/c1-3-32-22(29)19-8-17(9-23)20(24-14(19)2)26-10-18(11-26)21(28)25-33(30,31)13-16-6-4-15(12-27)5-7-16/h4-8,18,27H,3,10-13H2,1-2H3,(H,25,28).
What are the key properties of ethyl 5-cyano-6-[3-[[4-(hydroxymethyl)phenyl]methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate?
ethyl 5-cyano-6-[3-[[4-(hydroxymethyl)phenyl]methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate has a molecular weight of 472.52 g/mol, XLogP of 1.01, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-6-[3-[[4-(hydroxymethyl)phenyl]methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 73294137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).