ethyl 1-[1-(2,4-difluorophenyl)sulfonylazetidin-3-yl]triazole-4-carboxylate

C14H14F2N4O4S — CID 87052270

IUPACethyl 1-[1-(2,4-difluorophenyl)sulfonylazetidin-3-yl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(C2CN(S(=O)(=O)c3ccc(F)cc3F)C2)nn1
InChIInChI=1S/C14H14F2N4O4S/c1-2-24-14(21)12-8-20(18-17-12)10-6-19(7-10)25(22,23)13-4-3-9(15)5-11(13)16/h3-5,8,10H,2,6-7H2,1H3
InChIKeyCFSGDMRIXJLFHG-UHFFFAOYSA-N
MW372.35 g/mol
LogP0.98
Rot. Bonds5

About ethyl 1-[1-(2,4-difluorophenyl)sulfonylazetidin-3-yl]triazole-4-carboxylate

ethyl 1-[1-(2,4-difluorophenyl)sulfonylazetidin-3-yl]triazole-4-carboxylate (PubChem CID 87052270) has the molecular formula C14H14F2N4O4S and a molecular weight of 372.35 g/mol. Its IUPAC name is ethyl 1-[1-(2,4-difluorophenyl)sulfonylazetidin-3-yl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(2,4-difluorophenyl)sulfonylazetidin-3-yl]triazole-4-carboxylate
PubChem CID87052270
Molecular FormulaC14H14F2N4O4S
Molecular Weight372.35 g/mol
Exact Mass372.07
IUPAC Nameethyl 1-[1-(2,4-difluorophenyl)sulfonylazetidin-3-yl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(C2CN(S(=O)(=O)c3ccc(F)cc3F)C2)nn1
InChIInChI=1S/C14H14F2N4O4S/c1-2-24-14(21)12-8-20(18-17-12)10-6-19(7-10)25(22,23)13-4-3-9(15)5-11(13)16/h3-5,8,10H,2,6-7H2,1H3
InChIKeyCFSGDMRIXJLFHG-UHFFFAOYSA-N
XLogP0.98
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.35
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(2,4-difluorophenyl)sulfonylazetidin-3-yl]triazole-4-carboxylate?
The IUPAC name of ethyl 1-[1-(2,4-difluorophenyl)sulfonylazetidin-3-yl]triazole-4-carboxylate (CID 87052270) is ethyl 1-[1-(2,4-difluorophenyl)sulfonylazetidin-3-yl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-(2,4-difluorophenyl)sulfonylazetidin-3-yl]triazole-4-carboxylate?
The canonical SMILES for ethyl 1-[1-(2,4-difluorophenyl)sulfonylazetidin-3-yl]triazole-4-carboxylate is CCOC(=O)c1cn(C2CN(S(=O)(=O)c3ccc(F)cc3F)C2)nn1.
What is the InChIKey of ethyl 1-[1-(2,4-difluorophenyl)sulfonylazetidin-3-yl]triazole-4-carboxylate?
The InChIKey is CFSGDMRIXJLFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N4O4S/c1-2-24-14(21)12-8-20(18-17-12)10-6-19(7-10)25(22,23)13-4-3-9(15)5-11(13)16/h3-5,8,10H,2,6-7H2,1H3.
What are the key properties of ethyl 1-[1-(2,4-difluorophenyl)sulfonylazetidin-3-yl]triazole-4-carboxylate?
ethyl 1-[1-(2,4-difluorophenyl)sulfonylazetidin-3-yl]triazole-4-carboxylate has a molecular weight of 372.35 g/mol, XLogP of 0.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(2,4-difluorophenyl)sulfonylazetidin-3-yl]triazole-4-carboxylate is sourced from PubChem (CID 87052270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).