(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate

C19H18N2O5S — CID 2483899

IUPAC(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OCc2nnc(-c3ccccc3)o2)cc1
InChIInChI=1S/C19H18N2O5S/c1-14-7-9-16(10-8-14)27(23,24)12-11-18(22)25-13-17-20-21-19(26-17)15-5-3-2-4-6-15/h2-10H,11-13H2,1H3
InChIKeyULWJEJWNCCUGPL-UHFFFAOYSA-N
MW386.43 g/mol
LogP2.95
Rot. Bonds7

About (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate (PubChem CID 2483899) has the molecular formula C19H18N2O5S and a molecular weight of 386.43 g/mol. Its IUPAC name is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate
PubChem CID2483899
Molecular FormulaC19H18N2O5S
Molecular Weight386.43 g/mol
Exact Mass386.09
IUPAC Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OCc2nnc(-c3ccccc3)o2)cc1
InChIInChI=1S/C19H18N2O5S/c1-14-7-9-16(10-8-14)27(23,24)12-11-18(22)25-13-17-20-21-19(26-17)15-5-3-2-4-6-15/h2-10H,11-13H2,1H3
InChIKeyULWJEJWNCCUGPL-UHFFFAOYSA-N
XLogP2.95
TPSA99.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.95
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-(4-methylphenyl)sulfonylpropanoate?
The IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate (CID 2483899) is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate.
What is the SMILES notation for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate?
The canonical SMILES for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate is Cc1ccc(S(=O)(=O)CCC(=O)OCc2nnc(-c3ccccc3)o2)cc1.
What is the InChIKey of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate?
The InChIKey is ULWJEJWNCCUGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5S/c1-14-7-9-16(10-8-14)27(23,24)12-11-18(22)25-13-17-20-21-19(26-17)15-5-3-2-4-6-15/h2-10H,11-13H2,1H3.
What are the key properties of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate?
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate has a molecular weight of 386.43 g/mol, XLogP of 2.95, 7 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-(4-methylphenyl)sulfonylpropanoate is sourced from PubChem (CID 2483899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).