[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 4-methyl-3-sulfamoylbenzoate

C18H17N3O6S — CID 55568642

IUPAC[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 4-methyl-3-sulfamoylbenzoate
SMILESCOc1ccc(-c2nc(COC(=O)c3ccc(C)c(S(N)(=O)=O)c3)no2)cc1
InChIInChI=1S/C18H17N3O6S/c1-11-3-4-13(9-15(11)28(19,23)24)18(22)26-10-16-20-17(27-21-16)12-5-7-14(25-2)8-6-12/h3-9H,10H2,1-2H3,(H2,19,23,24)
InChIKeyLXWXPDVNNFDLRN-UHFFFAOYSA-N
MW403.42 g/mol
LogP2.06
Rot. Bonds6

About [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 4-methyl-3-sulfamoylbenzoate

[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 4-methyl-3-sulfamoylbenzoate (PubChem CID 55568642) has the molecular formula C18H17N3O6S and a molecular weight of 403.42 g/mol. Its IUPAC name is [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 4-methyl-3-sulfamoylbenzoate.

Molecular Properties

Compound Name[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 4-methyl-3-sulfamoylbenzoate
PubChem CID55568642
Molecular FormulaC18H17N3O6S
Molecular Weight403.42 g/mol
Exact Mass403.08
IUPAC Name[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 4-methyl-3-sulfamoylbenzoate
SMILESCOc1ccc(-c2nc(COC(=O)c3ccc(C)c(S(N)(=O)=O)c3)no2)cc1
InChIInChI=1S/C18H17N3O6S/c1-11-3-4-13(9-15(11)28(19,23)24)18(22)26-10-16-20-17(27-21-16)12-5-7-14(25-2)8-6-12/h3-9H,10H2,1-2H3,(H2,19,23,24)
InChIKeyLXWXPDVNNFDLRN-UHFFFAOYSA-N
XLogP2.06
TPSA134.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 4-methyl-3-sulfamoylbenzoate?
The IUPAC name of [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 4-methyl-3-sulfamoylbenzoate (CID 55568642) is [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 4-methyl-3-sulfamoylbenzoate.
What is the SMILES notation for [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 4-methyl-3-sulfamoylbenzoate?
The canonical SMILES for [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 4-methyl-3-sulfamoylbenzoate is COc1ccc(-c2nc(COC(=O)c3ccc(C)c(S(N)(=O)=O)c3)no2)cc1.
What is the InChIKey of [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 4-methyl-3-sulfamoylbenzoate?
The InChIKey is LXWXPDVNNFDLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O6S/c1-11-3-4-13(9-15(11)28(19,23)24)18(22)26-10-16-20-17(27-21-16)12-5-7-14(25-2)8-6-12/h3-9H,10H2,1-2H3,(H2,19,23,24).
What are the key properties of [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 4-methyl-3-sulfamoylbenzoate?
[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 4-methyl-3-sulfamoylbenzoate has a molecular weight of 403.42 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 4-methyl-3-sulfamoylbenzoate is sourced from PubChem (CID 55568642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).