2-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]sulfamoyl]propanoic acid

C12H13N3O5S — CID 61455232

IUPAC2-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]sulfamoyl]propanoic acid
SMILESCc1noc(-c2ccccc2NS(=O)(=O)C(C)C(=O)O)n1
InChIInChI=1S/C12H13N3O5S/c1-7(12(16)17)21(18,19)15-10-6-4-3-5-9(10)11-13-8(2)14-20-11/h3-7,15H,1-2H3,(H,16,17)
InChIKeyIIMACAHKMJWKDO-UHFFFAOYSA-N
MW311.32 g/mol
LogP1.26
Rot. Bonds5

About 2-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]sulfamoyl]propanoic acid

2-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]sulfamoyl]propanoic acid (PubChem CID 61455232) has the molecular formula C12H13N3O5S and a molecular weight of 311.32 g/mol. Its IUPAC name is 2-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]sulfamoyl]propanoic acid.

Molecular Properties

Compound Name2-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]sulfamoyl]propanoic acid
PubChem CID61455232
Molecular FormulaC12H13N3O5S
Molecular Weight311.32 g/mol
Exact Mass311.06
IUPAC Name2-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]sulfamoyl]propanoic acid
SMILESCc1noc(-c2ccccc2NS(=O)(=O)C(C)C(=O)O)n1
InChIInChI=1S/C12H13N3O5S/c1-7(12(16)17)21(18,19)15-10-6-4-3-5-9(10)11-13-8(2)14-20-11/h3-7,15H,1-2H3,(H,16,17)
InChIKeyIIMACAHKMJWKDO-UHFFFAOYSA-N
XLogP1.26
TPSA122.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]sulfamoyl]propanoic acid?
The IUPAC name of 2-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]sulfamoyl]propanoic acid (CID 61455232) is 2-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]sulfamoyl]propanoic acid.
What is the SMILES notation for 2-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]sulfamoyl]propanoic acid?
The canonical SMILES for 2-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]sulfamoyl]propanoic acid is Cc1noc(-c2ccccc2NS(=O)(=O)C(C)C(=O)O)n1.
What is the InChIKey of 2-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]sulfamoyl]propanoic acid?
The InChIKey is IIMACAHKMJWKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O5S/c1-7(12(16)17)21(18,19)15-10-6-4-3-5-9(10)11-13-8(2)14-20-11/h3-7,15H,1-2H3,(H,16,17).
What are the key properties of 2-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]sulfamoyl]propanoic acid?
2-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]sulfamoyl]propanoic acid has a molecular weight of 311.32 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]sulfamoyl]propanoic acid is sourced from PubChem (CID 61455232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).