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

C20H21N5O5S — CID 11503160

IUPACethyl 6-[3-(benzenesulfonylcarbamoylamino)azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CC(NC(=O)NS(=O)(=O)c3ccccc3)C2)nc1C
InChIInChI=1S/C20H21N5O5S/c1-3-30-19(26)17-9-14(10-21)18(22-13(17)2)25-11-15(12-25)23-20(27)24-31(28,29)16-7-5-4-6-8-16/h4-9,15H,3,11-12H2,1-2H3,(H2,23,24,27)
InChIKeyLROWHZKBLPBFIX-UHFFFAOYSA-N
MW443.49 g/mol
LogP1.32
Rot. Bonds6

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

ethyl 6-[3-(benzenesulfonylcarbamoylamino)azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate (PubChem CID 11503160) has the molecular formula C20H21N5O5S and a molecular weight of 443.49 g/mol. Its IUPAC name is ethyl 6-[3-(benzenesulfonylcarbamoylamino)azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[3-(benzenesulfonylcarbamoylamino)azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate
PubChem CID11503160
Molecular FormulaC20H21N5O5S
Molecular Weight443.49 g/mol
Exact Mass443.13
IUPAC Nameethyl 6-[3-(benzenesulfonylcarbamoylamino)azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CC(NC(=O)NS(=O)(=O)c3ccccc3)C2)nc1C
InChIInChI=1S/C20H21N5O5S/c1-3-30-19(26)17-9-14(10-21)18(22-13(17)2)25-11-15(12-25)23-20(27)24-31(28,29)16-7-5-4-6-8-16/h4-9,15H,3,11-12H2,1-2H3,(H2,23,24,27)
InChIKeyLROWHZKBLPBFIX-UHFFFAOYSA-N
XLogP1.32
TPSA141.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[3-(benzenesulfonylcarbamoylamino)azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate?
The IUPAC name of ethyl 6-[3-(benzenesulfonylcarbamoylamino)azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate (CID 11503160) is ethyl 6-[3-(benzenesulfonylcarbamoylamino)azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[3-(benzenesulfonylcarbamoylamino)azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[3-(benzenesulfonylcarbamoylamino)azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CC(NC(=O)NS(=O)(=O)c3ccccc3)C2)nc1C.
What is the InChIKey of ethyl 6-[3-(benzenesulfonylcarbamoylamino)azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate?
The InChIKey is LROWHZKBLPBFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O5S/c1-3-30-19(26)17-9-14(10-21)18(22-13(17)2)25-11-15(12-25)23-20(27)24-31(28,29)16-7-5-4-6-8-16/h4-9,15H,3,11-12H2,1-2H3,(H2,23,24,27).
What are the key properties of ethyl 6-[3-(benzenesulfonylcarbamoylamino)azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate?
ethyl 6-[3-(benzenesulfonylcarbamoylamino)azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate has a molecular weight of 443.49 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[3-(benzenesulfonylcarbamoylamino)azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 11503160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).