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

C21H21N3O6S — CID 16528876

IUPAC(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(C(=O)OCc2nnc(-c3ccccc3)o2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C21H21N3O6S/c1-15-7-8-17(13-18(15)31(26,27)24-9-11-28-12-10-24)21(25)29-14-19-22-23-20(30-19)16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3
InChIKeyMSQBELMECGJSLF-UHFFFAOYSA-N
MW443.48 g/mol
LogP2.42
Rot. Bonds6

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

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 16528876) has the molecular formula C21H21N3O6S and a molecular weight of 443.48 g/mol. Its IUPAC name is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate
PubChem CID16528876
Molecular FormulaC21H21N3O6S
Molecular Weight443.48 g/mol
Exact Mass443.12
IUPAC Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(C(=O)OCc2nnc(-c3ccccc3)o2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C21H21N3O6S/c1-15-7-8-17(13-18(15)31(26,27)24-9-11-28-12-10-24)21(25)29-14-19-22-23-20(30-19)16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3
InChIKeyMSQBELMECGJSLF-UHFFFAOYSA-N
XLogP2.42
TPSA111.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 52.42
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-methyl-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate (CID 16528876) is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate is Cc1ccc(C(=O)OCc2nnc(-c3ccccc3)o2)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is MSQBELMECGJSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6S/c1-15-7-8-17(13-18(15)31(26,27)24-9-11-28-12-10-24)21(25)29-14-19-22-23-20(30-19)16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3.
What are the key properties of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 443.48 g/mol, XLogP of 2.42, 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-methyl-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 16528876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).