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

C21H23N5O5S — CID 15983301

IUPACethyl 6-[3-(benzylsulfonylcarbamoylamino)azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CC(NC(=O)NS(=O)(=O)Cc3ccccc3)C2)nc1C
InChIInChI=1S/C21H23N5O5S/c1-3-31-20(27)18-9-16(10-22)19(23-14(18)2)26-11-17(12-26)24-21(28)25-32(29,30)13-15-7-5-4-6-8-15/h4-9,17H,3,11-13H2,1-2H3,(H2,24,25,28)
InChIKeyWWDNTQYRTZSERA-UHFFFAOYSA-N
MW457.51 g/mol
LogP1.46
Rot. Bonds7

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

ethyl 6-[3-(benzylsulfonylcarbamoylamino)azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate (PubChem CID 15983301) has the molecular formula C21H23N5O5S and a molecular weight of 457.51 g/mol. Its IUPAC name is ethyl 6-[3-(benzylsulfonylcarbamoylamino)azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[3-(benzylsulfonylcarbamoylamino)azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate
PubChem CID15983301
Molecular FormulaC21H23N5O5S
Molecular Weight457.51 g/mol
Exact Mass457.14
IUPAC Nameethyl 6-[3-(benzylsulfonylcarbamoylamino)azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CC(NC(=O)NS(=O)(=O)Cc3ccccc3)C2)nc1C
InChIInChI=1S/C21H23N5O5S/c1-3-31-20(27)18-9-16(10-22)19(23-14(18)2)26-11-17(12-26)24-21(28)25-32(29,30)13-15-7-5-4-6-8-15/h4-9,17H,3,11-13H2,1-2H3,(H2,24,25,28)
InChIKeyWWDNTQYRTZSERA-UHFFFAOYSA-N
XLogP1.46
TPSA141.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

Azd-1283
CID 23649325
Methyl 6-(benzylamino)-5-cyano-2-methylpyridine-3-carboxylate
CID 1471725
Ethyl 5-cyano-6-[4-(phenylcarbamoyl)piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
CID 2746549
Ethyl 5-cyano-2-methyl-6-[3-({[(phenylsulfonyl)amino]carbonyl}amino)azetidin-1-yl]nicotinate
CID 11503160
Ethyl 5-cyano-6-[4-({[(4-fluorophenyl)sulfonyl]amino}carbonyl)piperazin-1-yl]-2-(trifluoromethyl)nicotinate
CID 11570029
Ethyl 5-cyano-6-[4-({[(2-methylphenyl)sulfonyl]amino}carbonyl)piperazin-1-yl]-2-(trifluoromethyl)nicotinate
CID 11663657
Ethyl 6-[4-(benzenesulfonylcarbamoyl)piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate
CID 11684912
Ethyl 6-[3-(benzenesulfonylcarbamoyl)azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate
CID 11697626
Ethyl 5-cyano-6-[4-({[(4-methylphenyl)sulfonyl]amino}carbonyl)piperazin-1-yl]-2-(trifluoromethyl)nicotinate
CID 11706351
Ethyl 5-cyano-2-methyl-6-(4-{[(phenylsulfonyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 11712235
Ethyl 5-cyano-2-methyl-6-[4-[(4-propan-2-ylphenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate
CID 11993787
Ethyl 6-[4-({[(benzylsulfonyl)amino]carbonyl}amino)piperidin-1-yl]-5-cyano-2-methylnicotinate
CID 15982392

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[3-(benzylsulfonylcarbamoylamino)azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate?
The IUPAC name of ethyl 6-[3-(benzylsulfonylcarbamoylamino)azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate (CID 15983301) is ethyl 6-[3-(benzylsulfonylcarbamoylamino)azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[3-(benzylsulfonylcarbamoylamino)azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[3-(benzylsulfonylcarbamoylamino)azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CC(NC(=O)NS(=O)(=O)Cc3ccccc3)C2)nc1C.
What is the InChIKey of ethyl 6-[3-(benzylsulfonylcarbamoylamino)azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate?
The InChIKey is WWDNTQYRTZSERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O5S/c1-3-31-20(27)18-9-16(10-22)19(23-14(18)2)26-11-17(12-26)24-21(28)25-32(29,30)13-15-7-5-4-6-8-15/h4-9,17H,3,11-13H2,1-2H3,(H2,24,25,28).
What are the key properties of ethyl 6-[3-(benzylsulfonylcarbamoylamino)azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate?
ethyl 6-[3-(benzylsulfonylcarbamoylamino)azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate has a molecular weight of 457.51 g/mol, XLogP of 1.46, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[3-(benzylsulfonylcarbamoylamino)azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 15983301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).