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

C16H20N4O4S — CID 87052274

IUPACethyl 1-[1-(3,4-dimethylphenyl)sulfonylazetidin-3-yl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(C2CN(S(=O)(=O)c3ccc(C)c(C)c3)C2)nn1
InChIInChI=1S/C16H20N4O4S/c1-4-24-16(21)15-10-20(18-17-15)13-8-19(9-13)25(22,23)14-6-5-11(2)12(3)7-14/h5-7,10,13H,4,8-9H2,1-3H3
InChIKeyMPYGCBMZCNIGCT-UHFFFAOYSA-N
MW364.43 g/mol
LogP1.32
Rot. Bonds5

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

ethyl 1-[1-(3,4-dimethylphenyl)sulfonylazetidin-3-yl]triazole-4-carboxylate (PubChem CID 87052274) has the molecular formula C16H20N4O4S and a molecular weight of 364.43 g/mol. Its IUPAC name is ethyl 1-[1-(3,4-dimethylphenyl)sulfonylazetidin-3-yl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(3,4-dimethylphenyl)sulfonylazetidin-3-yl]triazole-4-carboxylate
PubChem CID87052274
Molecular FormulaC16H20N4O4S
Molecular Weight364.43 g/mol
Exact Mass364.12
IUPAC Nameethyl 1-[1-(3,4-dimethylphenyl)sulfonylazetidin-3-yl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(C2CN(S(=O)(=O)c3ccc(C)c(C)c3)C2)nn1
InChIInChI=1S/C16H20N4O4S/c1-4-24-16(21)15-10-20(18-17-15)13-8-19(9-13)25(22,23)14-6-5-11(2)12(3)7-14/h5-7,10,13H,4,8-9H2,1-3H3
InChIKeyMPYGCBMZCNIGCT-UHFFFAOYSA-N
XLogP1.32
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(3,4-dimethylphenyl)sulfonylazetidin-3-yl]triazole-4-carboxylate?
The IUPAC name of ethyl 1-[1-(3,4-dimethylphenyl)sulfonylazetidin-3-yl]triazole-4-carboxylate (CID 87052274) is ethyl 1-[1-(3,4-dimethylphenyl)sulfonylazetidin-3-yl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-(3,4-dimethylphenyl)sulfonylazetidin-3-yl]triazole-4-carboxylate?
The canonical SMILES for ethyl 1-[1-(3,4-dimethylphenyl)sulfonylazetidin-3-yl]triazole-4-carboxylate is CCOC(=O)c1cn(C2CN(S(=O)(=O)c3ccc(C)c(C)c3)C2)nn1.
What is the InChIKey of ethyl 1-[1-(3,4-dimethylphenyl)sulfonylazetidin-3-yl]triazole-4-carboxylate?
The InChIKey is MPYGCBMZCNIGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4S/c1-4-24-16(21)15-10-20(18-17-15)13-8-19(9-13)25(22,23)14-6-5-11(2)12(3)7-14/h5-7,10,13H,4,8-9H2,1-3H3.
What are the key properties of ethyl 1-[1-(3,4-dimethylphenyl)sulfonylazetidin-3-yl]triazole-4-carboxylate?
ethyl 1-[1-(3,4-dimethylphenyl)sulfonylazetidin-3-yl]triazole-4-carboxylate has a molecular weight of 364.43 g/mol, XLogP of 1.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(3,4-dimethylphenyl)sulfonylazetidin-3-yl]triazole-4-carboxylate is sourced from PubChem (CID 87052274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).