(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate

C24H20N2O6S — CID 2640045

IUPAC(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
SMILESCc1ccc(C)c(S(=O)(=O)Oc2ccccc2C(=O)OCc2nnc(-c3ccccc3)o2)c1
InChIInChI=1S/C24H20N2O6S/c1-16-12-13-17(2)21(14-16)33(28,29)32-20-11-7-6-10-19(20)24(27)30-15-22-25-26-23(31-22)18-8-4-3-5-9-18/h3-14H,15H2,1-2H3
InChIKeyPJNCWQMOSZVXAD-UHFFFAOYSA-N
MW464.50 g/mol
LogP4.48
Rot. Bonds7

About (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate (PubChem CID 2640045) has the molecular formula C24H20N2O6S and a molecular weight of 464.50 g/mol. Its IUPAC name is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate.

Molecular Properties

Compound Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
PubChem CID2640045
Molecular FormulaC24H20N2O6S
Molecular Weight464.50 g/mol
Exact Mass464.10
IUPAC Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
SMILESCc1ccc(C)c(S(=O)(=O)Oc2ccccc2C(=O)OCc2nnc(-c3ccccc3)o2)c1
InChIInChI=1S/C24H20N2O6S/c1-16-12-13-17(2)21(14-16)33(28,29)32-20-11-7-6-10-19(20)24(27)30-15-22-25-26-23(31-22)18-8-4-3-5-9-18/h3-14H,15H2,1-2H3
InChIKeyPJNCWQMOSZVXAD-UHFFFAOYSA-N
XLogP4.48
TPSA108.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(5-methyl-1,2-oxazol-3-yl)methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 8954366
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-[(2,5-dimethylphenyl)sulfonylamino]propanoate
CID 7981488
2-oxopropyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 2535232
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,4,6-trimethylbenzoate
CID 7472802
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-(2,5-dimethylphenoxy)propanoate
CID 7856410
(2-chloro-6-fluorophenyl)methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 2535245
[2-(butylamino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 2535132
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 8731970
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 2638210
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7788533
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 6-methyl-4-oxochromene-2-carboxylate
CID 8729661
[4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 32971847

Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate?
The IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate (CID 2640045) is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate.
What is the SMILES notation for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate?
The canonical SMILES for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate is Cc1ccc(C)c(S(=O)(=O)Oc2ccccc2C(=O)OCc2nnc(-c3ccccc3)o2)c1.
What is the InChIKey of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate?
The InChIKey is PJNCWQMOSZVXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O6S/c1-16-12-13-17(2)21(14-16)33(28,29)32-20-11-7-6-10-19(20)24(27)30-15-22-25-26-23(31-22)18-8-4-3-5-9-18/h3-14H,15H2,1-2H3.
What are the key properties of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate?
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate has a molecular weight of 464.50 g/mol, XLogP of 4.48, 7 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-(2,5-dimethylphenyl)sulfonyloxybenzoate is sourced from PubChem (CID 2640045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).