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

C20H20N4O5S — CID 11697626

IUPACethyl 6-[3-(benzenesulfonylcarbamoyl)azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)c3ccccc3)C2)nc1C
InChIInChI=1S/C20H20N4O5S/c1-3-29-20(26)17-9-14(10-21)18(22-13(17)2)24-11-15(12-24)19(25)23-30(27,28)16-7-5-4-6-8-16/h4-9,15H,3,11-12H2,1-2H3,(H,23,25)
InChIKeyZOTDNPNVLACERX-UHFFFAOYSA-N
MW428.47 g/mol
LogP1.38
Rot. Bonds6

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

ethyl 6-[3-(benzenesulfonylcarbamoyl)azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate (PubChem CID 11697626) has the molecular formula C20H20N4O5S and a molecular weight of 428.47 g/mol. Its IUPAC name is ethyl 6-[3-(benzenesulfonylcarbamoyl)azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[3-(benzenesulfonylcarbamoyl)azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate
PubChem CID11697626
Molecular FormulaC20H20N4O5S
Molecular Weight428.47 g/mol
Exact Mass428.12
IUPAC Nameethyl 6-[3-(benzenesulfonylcarbamoyl)azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)c3ccccc3)C2)nc1C
InChIInChI=1S/C20H20N4O5S/c1-3-29-20(26)17-9-14(10-21)18(22-13(17)2)24-11-15(12-24)19(25)23-30(27,28)16-7-5-4-6-8-16/h4-9,15H,3,11-12H2,1-2H3,(H,23,25)
InChIKeyZOTDNPNVLACERX-UHFFFAOYSA-N
XLogP1.38
TPSA129.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[3-(benzenesulfonylcarbamoyl)azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate?
The IUPAC name of ethyl 6-[3-(benzenesulfonylcarbamoyl)azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate (CID 11697626) is ethyl 6-[3-(benzenesulfonylcarbamoyl)azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[3-(benzenesulfonylcarbamoyl)azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[3-(benzenesulfonylcarbamoyl)azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)c3ccccc3)C2)nc1C.
What is the InChIKey of ethyl 6-[3-(benzenesulfonylcarbamoyl)azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate?
The InChIKey is ZOTDNPNVLACERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5S/c1-3-29-20(26)17-9-14(10-21)18(22-13(17)2)24-11-15(12-24)19(25)23-30(27,28)16-7-5-4-6-8-16/h4-9,15H,3,11-12H2,1-2H3,(H,23,25).
What are the key properties of ethyl 6-[3-(benzenesulfonylcarbamoyl)azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate?
ethyl 6-[3-(benzenesulfonylcarbamoyl)azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate has a molecular weight of 428.47 g/mol, XLogP of 1.38, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[3-(benzenesulfonylcarbamoyl)azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 11697626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).