5-fluoro-N-[1-[5-(oxolan-3-yl)-1,2,4-oxadiazol-3-yl]cycloheptyl]-1-benzofuran-2-sulfonamide

C21H24FN3O5S — CID 154877587

IUPAC5-fluoro-N-[1-[5-(oxolan-3-yl)-1,2,4-oxadiazol-3-yl]cycloheptyl]-1-benzofuran-2-sulfonamide
SMILESO=S(=O)(NC1(c2noc(C3CCOC3)n2)CCCCCC1)c1cc2cc(F)ccc2o1
InChIInChI=1S/C21H24FN3O5S/c22-16-5-6-17-15(11-16)12-18(29-17)31(26,27)25-21(8-3-1-2-4-9-21)20-23-19(30-24-20)14-7-10-28-13-14/h5-6,11-12,14,25H,1-4,7-10,13H2
InChIKeyWYLPVAZICUANDG-UHFFFAOYSA-N
MW449.50 g/mol
LogP3.99
Rot. Bonds5

About 5-fluoro-N-[1-[5-(oxolan-3-yl)-1,2,4-oxadiazol-3-yl]cycloheptyl]-1-benzofuran-2-sulfonamide

5-fluoro-N-[1-[5-(oxolan-3-yl)-1,2,4-oxadiazol-3-yl]cycloheptyl]-1-benzofuran-2-sulfonamide (PubChem CID 154877587) has the molecular formula C21H24FN3O5S and a molecular weight of 449.50 g/mol. Its IUPAC name is 5-fluoro-N-[1-[5-(oxolan-3-yl)-1,2,4-oxadiazol-3-yl]cycloheptyl]-1-benzofuran-2-sulfonamide.

Molecular Properties

Compound Name5-fluoro-N-[1-[5-(oxolan-3-yl)-1,2,4-oxadiazol-3-yl]cycloheptyl]-1-benzofuran-2-sulfonamide
PubChem CID154877587
Molecular FormulaC21H24FN3O5S
Molecular Weight449.50 g/mol
Exact Mass449.14
IUPAC Name5-fluoro-N-[1-[5-(oxolan-3-yl)-1,2,4-oxadiazol-3-yl]cycloheptyl]-1-benzofuran-2-sulfonamide
SMILESO=S(=O)(NC1(c2noc(C3CCOC3)n2)CCCCCC1)c1cc2cc(F)ccc2o1
InChIInChI=1S/C21H24FN3O5S/c22-16-5-6-17-15(11-16)12-18(29-17)31(26,27)25-21(8-3-1-2-4-9-21)20-23-19(30-24-20)14-7-10-28-13-14/h5-6,11-12,14,25H,1-4,7-10,13H2
InChIKeyWYLPVAZICUANDG-UHFFFAOYSA-N
XLogP3.99
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[1-[5-(oxolan-3-yl)-1,2,4-oxadiazol-3-yl]cycloheptyl]-1-benzofuran-2-sulfonamide?
The IUPAC name of 5-fluoro-N-[1-[5-(oxolan-3-yl)-1,2,4-oxadiazol-3-yl]cycloheptyl]-1-benzofuran-2-sulfonamide (CID 154877587) is 5-fluoro-N-[1-[5-(oxolan-3-yl)-1,2,4-oxadiazol-3-yl]cycloheptyl]-1-benzofuran-2-sulfonamide.
What is the SMILES notation for 5-fluoro-N-[1-[5-(oxolan-3-yl)-1,2,4-oxadiazol-3-yl]cycloheptyl]-1-benzofuran-2-sulfonamide?
The canonical SMILES for 5-fluoro-N-[1-[5-(oxolan-3-yl)-1,2,4-oxadiazol-3-yl]cycloheptyl]-1-benzofuran-2-sulfonamide is O=S(=O)(NC1(c2noc(C3CCOC3)n2)CCCCCC1)c1cc2cc(F)ccc2o1.
What is the InChIKey of 5-fluoro-N-[1-[5-(oxolan-3-yl)-1,2,4-oxadiazol-3-yl]cycloheptyl]-1-benzofuran-2-sulfonamide?
The InChIKey is WYLPVAZICUANDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O5S/c22-16-5-6-17-15(11-16)12-18(29-17)31(26,27)25-21(8-3-1-2-4-9-21)20-23-19(30-24-20)14-7-10-28-13-14/h5-6,11-12,14,25H,1-4,7-10,13H2.
What are the key properties of 5-fluoro-N-[1-[5-(oxolan-3-yl)-1,2,4-oxadiazol-3-yl]cycloheptyl]-1-benzofuran-2-sulfonamide?
5-fluoro-N-[1-[5-(oxolan-3-yl)-1,2,4-oxadiazol-3-yl]cycloheptyl]-1-benzofuran-2-sulfonamide has a molecular weight of 449.50 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[1-[5-(oxolan-3-yl)-1,2,4-oxadiazol-3-yl]cycloheptyl]-1-benzofuran-2-sulfonamide is sourced from PubChem (CID 154877587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).