(5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-5-methylsulfonylbenzoate

C13H14N2O5S — CID 18104119

IUPAC(5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-5-methylsulfonylbenzoate
SMILESCc1nnc(COC(=O)c2cc(S(C)(=O)=O)ccc2C)o1
InChIInChI=1S/C13H14N2O5S/c1-8-4-5-10(21(3,17)18)6-11(8)13(16)19-7-12-15-14-9(2)20-12/h4-6H,7H2,1-3H3
InChIKeyHIUISIDZTZHNPY-UHFFFAOYSA-N
MW310.33 g/mol
LogP1.45
Rot. Bonds4

About (5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-5-methylsulfonylbenzoate

(5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-5-methylsulfonylbenzoate (PubChem CID 18104119) has the molecular formula C13H14N2O5S and a molecular weight of 310.33 g/mol. Its IUPAC name is (5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-5-methylsulfonylbenzoate.

Molecular Properties

Compound Name(5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-5-methylsulfonylbenzoate
PubChem CID18104119
Molecular FormulaC13H14N2O5S
Molecular Weight310.33 g/mol
Exact Mass310.06
IUPAC Name(5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-5-methylsulfonylbenzoate
SMILESCc1nnc(COC(=O)c2cc(S(C)(=O)=O)ccc2C)o1
InChIInChI=1S/C13H14N2O5S/c1-8-4-5-10(21(3,17)18)6-11(8)13(16)19-7-12-15-14-9(2)20-12/h4-6H,7H2,1-3H3
InChIKeyHIUISIDZTZHNPY-UHFFFAOYSA-N
XLogP1.45
TPSA99.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-5-methylsulfonylbenzoate
CID 31523829
1,3-thiazol-2-ylmethyl 2-methyl-5-methylsulfonylbenzoate
CID 47073636
(3-phenyl-1,2-oxazol-5-yl)methyl 2-methyl-5-methylsulfonylbenzoate
CID 37135590
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-methyl-5-methylsulfonylbenzoate
CID 7849531
cyanomethyl 2-methyl-5-methylsulfonylbenzoate
CID 7849718
(3-chlorophenyl)methyl 2-methyl-5-methylsulfonylbenzoate
CID 16518238
[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl 5-(diethylsulfamoyl)-2-methylbenzoate
CID 7901642
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 2638210
(2-nitrophenyl)methyl 2-methyl-5-methylsulfonylbenzoate
CID 7849226
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-methyl-5-methylsulfonylbenzoate
CID 42981032
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-acetamido-3-methylbenzoate
CID 18169981
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 9059199

Frequently Asked Questions

What is the IUPAC name of (5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-5-methylsulfonylbenzoate?
The IUPAC name of (5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-5-methylsulfonylbenzoate (CID 18104119) is (5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-5-methylsulfonylbenzoate.
What is the SMILES notation for (5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-5-methylsulfonylbenzoate?
The canonical SMILES for (5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-5-methylsulfonylbenzoate is Cc1nnc(COC(=O)c2cc(S(C)(=O)=O)ccc2C)o1.
What is the InChIKey of (5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-5-methylsulfonylbenzoate?
The InChIKey is HIUISIDZTZHNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5S/c1-8-4-5-10(21(3,17)18)6-11(8)13(16)19-7-12-15-14-9(2)20-12/h4-6H,7H2,1-3H3.
What are the key properties of (5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-5-methylsulfonylbenzoate?
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-5-methylsulfonylbenzoate has a molecular weight of 310.33 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-5-methylsulfonylbenzoate is sourced from PubChem (CID 18104119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).