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

C21H21N3O6S — CID 16528787

IUPAC(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCc1nnc(-c2ccccc2)o1
InChIInChI=1S/C21H21N3O6S/c1-15-7-8-17(31(26,27)24-9-11-28-12-10-24)13-18(15)21(25)29-14-19-22-23-20(30-19)16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3
InChIKeyAVIKYSIAGFSREJ-UHFFFAOYSA-N
MW443.48 g/mol
LogP2.42
Rot. Bonds6

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

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate (PubChem CID 16528787) 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 2-methyl-5-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate
PubChem CID16528787
Molecular FormulaC21H21N3O6S
Molecular Weight443.48 g/mol
Exact Mass443.12
IUPAC Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCc1nnc(-c2ccccc2)o1
InChIInChI=1S/C21H21N3O6S/c1-15-7-8-17(31(26,27)24-9-11-28-12-10-24)13-18(15)21(25)29-14-19-22-23-20(30-19)16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3
InChIKeyAVIKYSIAGFSREJ-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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Related Compounds

Ethyl 5-(4-sulfamoylphenyl)-1,3,4-oxadiazole-2-carboxylate
CID 151887648
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 2089447
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 16532331
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 2483899
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(dimethylsulfamoyl)benzoate
CID 2418267
1-(5-Phenyl-1,3,4-oxadiazol-2-yl)-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
CID 2361005
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(naphthalen-2-ylsulfonylamino)acetate
CID 2499151
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 2561822
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate
CID 2998670
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 3-(benzenesulfonamido)propanoate
CID 7909292
2-[1-(3,4-Dimethylphenyl)sulfonylpiperidin-4-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 16009129
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 16521358

Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate (CID 16528787) is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate is Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCc1nnc(-c2ccccc2)o1.
What is the InChIKey of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
The InChIKey is AVIKYSIAGFSREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6S/c1-15-7-8-17(31(26,27)24-9-11-28-12-10-24)13-18(15)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 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-5-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 2-methyl-5-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 16528787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).