3-[benzenesulfonyl-fluoro-(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]cyclopentan-1-one

C20H17FN2O4S — CID 67267189

IUPAC3-[benzenesulfonyl-fluoro-(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]cyclopentan-1-one
SMILESO=C1CCC(C(F)(c2nc(-c3ccccc3)no2)S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C20H17FN2O4S/c21-20(15-11-12-16(24)13-15,28(25,26)17-9-5-2-6-10-17)19-22-18(23-27-19)14-7-3-1-4-8-14/h1-10,15H,11-13H2
InChIKeyRXJYGYZXZARIHK-UHFFFAOYSA-N
MW400.43 g/mol
LogP3.70
Rot. Bonds5

About 3-[benzenesulfonyl-fluoro-(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]cyclopentan-1-one

3-[benzenesulfonyl-fluoro-(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]cyclopentan-1-one (PubChem CID 67267189) has the molecular formula C20H17FN2O4S and a molecular weight of 400.43 g/mol. Its IUPAC name is 3-[benzenesulfonyl-fluoro-(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]cyclopentan-1-one.

Molecular Properties

Compound Name3-[benzenesulfonyl-fluoro-(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]cyclopentan-1-one
PubChem CID67267189
Molecular FormulaC20H17FN2O4S
Molecular Weight400.43 g/mol
Exact Mass400.09
IUPAC Name3-[benzenesulfonyl-fluoro-(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]cyclopentan-1-one
SMILESO=C1CCC(C(F)(c2nc(-c3ccccc3)no2)S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C20H17FN2O4S/c21-20(15-11-12-16(24)13-15,28(25,26)17-9-5-2-6-10-17)19-22-18(23-27-19)14-7-3-1-4-8-14/h1-10,15H,11-13H2
InChIKeyRXJYGYZXZARIHK-UHFFFAOYSA-N
XLogP3.70
TPSA90.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[benzenesulfonyl-fluoro-(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]cyclopentan-1-one?
The IUPAC name of 3-[benzenesulfonyl-fluoro-(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]cyclopentan-1-one (CID 67267189) is 3-[benzenesulfonyl-fluoro-(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]cyclopentan-1-one.
What is the SMILES notation for 3-[benzenesulfonyl-fluoro-(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]cyclopentan-1-one?
The canonical SMILES for 3-[benzenesulfonyl-fluoro-(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]cyclopentan-1-one is O=C1CCC(C(F)(c2nc(-c3ccccc3)no2)S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of 3-[benzenesulfonyl-fluoro-(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]cyclopentan-1-one?
The InChIKey is RXJYGYZXZARIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O4S/c21-20(15-11-12-16(24)13-15,28(25,26)17-9-5-2-6-10-17)19-22-18(23-27-19)14-7-3-1-4-8-14/h1-10,15H,11-13H2.
What are the key properties of 3-[benzenesulfonyl-fluoro-(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]cyclopentan-1-one?
3-[benzenesulfonyl-fluoro-(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]cyclopentan-1-one has a molecular weight of 400.43 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzenesulfonyl-fluoro-(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]cyclopentan-1-one is sourced from PubChem (CID 67267189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).