methyl 5-[benzenesulfonyl-fluoro-(3-oxocyclopentyl)methyl]-1,2,4-oxadiazole-3-carboxylate

C16H15FN2O6S — CID 67266876

IUPACmethyl 5-[benzenesulfonyl-fluoro-(3-oxocyclopentyl)methyl]-1,2,4-oxadiazole-3-carboxylate
SMILESCOC(=O)c1noc(C(F)(C2CCC(=O)C2)S(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C16H15FN2O6S/c1-24-14(21)13-18-15(25-19-13)16(17,10-7-8-11(20)9-10)26(22,23)12-5-3-2-4-6-12/h2-6,10H,7-9H2,1H3
InChIKeyLCIPIJCNQKNBAB-UHFFFAOYSA-N
MW382.37 g/mol
LogP1.82
Rot. Bonds5

About methyl 5-[benzenesulfonyl-fluoro-(3-oxocyclopentyl)methyl]-1,2,4-oxadiazole-3-carboxylate

methyl 5-[benzenesulfonyl-fluoro-(3-oxocyclopentyl)methyl]-1,2,4-oxadiazole-3-carboxylate (PubChem CID 67266876) has the molecular formula C16H15FN2O6S and a molecular weight of 382.37 g/mol. Its IUPAC name is methyl 5-[benzenesulfonyl-fluoro-(3-oxocyclopentyl)methyl]-1,2,4-oxadiazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[benzenesulfonyl-fluoro-(3-oxocyclopentyl)methyl]-1,2,4-oxadiazole-3-carboxylate
PubChem CID67266876
Molecular FormulaC16H15FN2O6S
Molecular Weight382.37 g/mol
Exact Mass382.06
IUPAC Namemethyl 5-[benzenesulfonyl-fluoro-(3-oxocyclopentyl)methyl]-1,2,4-oxadiazole-3-carboxylate
SMILESCOC(=O)c1noc(C(F)(C2CCC(=O)C2)S(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C16H15FN2O6S/c1-24-14(21)13-18-15(25-19-13)16(17,10-7-8-11(20)9-10)26(22,23)12-5-3-2-4-6-12/h2-6,10H,7-9H2,1H3
InChIKeyLCIPIJCNQKNBAB-UHFFFAOYSA-N
XLogP1.82
TPSA116.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[benzenesulfonyl-fluoro-(3-oxocyclopentyl)methyl]-1,2,4-oxadiazole-3-carboxylate?
The IUPAC name of methyl 5-[benzenesulfonyl-fluoro-(3-oxocyclopentyl)methyl]-1,2,4-oxadiazole-3-carboxylate (CID 67266876) is methyl 5-[benzenesulfonyl-fluoro-(3-oxocyclopentyl)methyl]-1,2,4-oxadiazole-3-carboxylate.
What is the SMILES notation for methyl 5-[benzenesulfonyl-fluoro-(3-oxocyclopentyl)methyl]-1,2,4-oxadiazole-3-carboxylate?
The canonical SMILES for methyl 5-[benzenesulfonyl-fluoro-(3-oxocyclopentyl)methyl]-1,2,4-oxadiazole-3-carboxylate is COC(=O)c1noc(C(F)(C2CCC(=O)C2)S(=O)(=O)c2ccccc2)n1.
What is the InChIKey of methyl 5-[benzenesulfonyl-fluoro-(3-oxocyclopentyl)methyl]-1,2,4-oxadiazole-3-carboxylate?
The InChIKey is LCIPIJCNQKNBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O6S/c1-24-14(21)13-18-15(25-19-13)16(17,10-7-8-11(20)9-10)26(22,23)12-5-3-2-4-6-12/h2-6,10H,7-9H2,1H3.
What are the key properties of methyl 5-[benzenesulfonyl-fluoro-(3-oxocyclopentyl)methyl]-1,2,4-oxadiazole-3-carboxylate?
methyl 5-[benzenesulfonyl-fluoro-(3-oxocyclopentyl)methyl]-1,2,4-oxadiazole-3-carboxylate has a molecular weight of 382.37 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[benzenesulfonyl-fluoro-(3-oxocyclopentyl)methyl]-1,2,4-oxadiazole-3-carboxylate is sourced from PubChem (CID 67266876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).