methyl 4-bromo-3-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]sulfamoyl]benzoate

C19H16BrN3O5S — CID 47063216

IUPACmethyl 4-bromo-3-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(Br)c(S(=O)(=O)Nc2cccc(-c3nc(C4CC4)no3)c2)c1
InChIInChI=1S/C19H16BrN3O5S/c1-27-19(24)13-7-8-15(20)16(10-13)29(25,26)23-14-4-2-3-12(9-14)18-21-17(22-28-18)11-5-6-11/h2-4,7-11,23H,5-6H2,1H3
InChIKeyYJYBAUYZWHQGAI-UHFFFAOYSA-N
MW478.32 g/mol
LogP3.96
Rot. Bonds6

About methyl 4-bromo-3-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]sulfamoyl]benzoate

methyl 4-bromo-3-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]sulfamoyl]benzoate (PubChem CID 47063216) has the molecular formula C19H16BrN3O5S and a molecular weight of 478.32 g/mol. Its IUPAC name is methyl 4-bromo-3-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-bromo-3-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]sulfamoyl]benzoate
PubChem CID47063216
Molecular FormulaC19H16BrN3O5S
Molecular Weight478.32 g/mol
Exact Mass477.00
IUPAC Namemethyl 4-bromo-3-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(Br)c(S(=O)(=O)Nc2cccc(-c3nc(C4CC4)no3)c2)c1
InChIInChI=1S/C19H16BrN3O5S/c1-27-19(24)13-7-8-15(20)16(10-13)29(25,26)23-14-4-2-3-12(9-14)18-21-17(22-28-18)11-5-6-11/h2-4,7-11,23H,5-6H2,1H3
InChIKeyYJYBAUYZWHQGAI-UHFFFAOYSA-N
XLogP3.96
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.32
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-3-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]sulfamoyl]benzoate?
The IUPAC name of methyl 4-bromo-3-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]sulfamoyl]benzoate (CID 47063216) is methyl 4-bromo-3-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-bromo-3-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 4-bromo-3-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]sulfamoyl]benzoate is COC(=O)c1ccc(Br)c(S(=O)(=O)Nc2cccc(-c3nc(C4CC4)no3)c2)c1.
What is the InChIKey of methyl 4-bromo-3-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]sulfamoyl]benzoate?
The InChIKey is YJYBAUYZWHQGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3O5S/c1-27-19(24)13-7-8-15(20)16(10-13)29(25,26)23-14-4-2-3-12(9-14)18-21-17(22-28-18)11-5-6-11/h2-4,7-11,23H,5-6H2,1H3.
What are the key properties of methyl 4-bromo-3-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]sulfamoyl]benzoate?
methyl 4-bromo-3-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]sulfamoyl]benzoate has a molecular weight of 478.32 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-3-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]sulfamoyl]benzoate is sourced from PubChem (CID 47063216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).