(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate

C20H18FN3O6S — CID 16521358

IUPAC(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(OCc1nnc(-c2ccccc2)o1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C20H18FN3O6S/c21-16-7-6-15(12-17(16)31(26,27)24-8-10-28-11-9-24)20(25)29-13-18-22-23-19(30-18)14-4-2-1-3-5-14/h1-7,12H,8-11,13H2
InChIKeyGZGWAZQDBFJRJR-UHFFFAOYSA-N
MW447.44 g/mol
LogP2.25
Rot. Bonds6

About (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 16521358) has the molecular formula C20H18FN3O6S and a molecular weight of 447.44 g/mol. Its IUPAC name is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
PubChem CID16521358
Molecular FormulaC20H18FN3O6S
Molecular Weight447.44 g/mol
Exact Mass447.09
IUPAC Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(OCc1nnc(-c2ccccc2)o1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C20H18FN3O6S/c21-16-7-6-15(12-17(16)31(26,27)24-8-10-28-11-9-24)20(25)29-13-18-22-23-19(30-18)14-4-2-1-3-5-14/h1-7,12H,8-11,13H2
InChIKeyGZGWAZQDBFJRJR-UHFFFAOYSA-N
XLogP2.25
TPSA111.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (CID 16521358) is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is O=C(OCc1nnc(-c2ccccc2)o1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is GZGWAZQDBFJRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O6S/c21-16-7-6-15(12-17(16)31(26,27)24-8-10-28-11-9-24)20(25)29-13-18-22-23-19(30-18)14-4-2-1-3-5-14/h1-7,12H,8-11,13H2.
What are the key properties of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 447.44 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 16521358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).