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

C20H19N3O5S — CID 2642868

IUPAC(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(OCc1nnc(-c2ccccc2)o1)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C20H19N3O5S/c24-20(27-14-18-21-22-19(28-18)15-7-2-1-3-8-15)16-9-6-10-17(13-16)29(25,26)23-11-4-5-12-23/h1-3,6-10,13H,4-5,11-12,14H2
InChIKeyFXRUOKLLZIUTRQ-UHFFFAOYSA-N
MW413.46 g/mol
LogP2.88
Rot. Bonds6

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

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 2642868) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID2642868
Molecular FormulaC20H19N3O5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(OCc1nnc(-c2ccccc2)o1)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C20H19N3O5S/c24-20(27-14-18-21-22-19(28-18)15-7-2-1-3-8-15)16-9-6-10-17(13-16)29(25,26)23-11-4-5-12-23/h1-3,6-10,13H,4-5,11-12,14H2
InChIKeyFXRUOKLLZIUTRQ-UHFFFAOYSA-N
XLogP2.88
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate (CID 2642868) is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate is O=C(OCc1nnc(-c2ccccc2)o1)c1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is FXRUOKLLZIUTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5S/c24-20(27-14-18-21-22-19(28-18)15-7-2-1-3-8-15)16-9-6-10-17(13-16)29(25,26)23-11-4-5-12-23/h1-3,6-10,13H,4-5,11-12,14H2.
What are the key properties of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate?
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 413.46 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2642868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).