3-bromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoic acid

C11H10BrN3O5S — CID 61013879

IUPAC3-bromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoic acid
SMILESCc1noc(CNS(=O)(=O)c2ccc(C(=O)O)cc2Br)n1
InChIInChI=1S/C11H10BrN3O5S/c1-6-14-10(20-15-6)5-13-21(18,19)9-3-2-7(11(16)17)4-8(9)12/h2-4,13H,5H2,1H3,(H,16,17)
InChIKeyWKHARIXETNYANM-UHFFFAOYSA-N
MW376.19 g/mol
LogP1.32
Rot. Bonds5

About 3-bromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoic acid

3-bromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoic acid (PubChem CID 61013879) has the molecular formula C11H10BrN3O5S and a molecular weight of 376.19 g/mol. Its IUPAC name is 3-bromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoic acid
PubChem CID61013879
Molecular FormulaC11H10BrN3O5S
Molecular Weight376.19 g/mol
Exact Mass374.95
IUPAC Name3-bromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoic acid
SMILESCc1noc(CNS(=O)(=O)c2ccc(C(=O)O)cc2Br)n1
InChIInChI=1S/C11H10BrN3O5S/c1-6-14-10(20-15-6)5-13-21(18,19)9-3-2-7(11(16)17)4-8(9)12/h2-4,13H,5H2,1H3,(H,16,17)
InChIKeyWKHARIXETNYANM-UHFFFAOYSA-N
XLogP1.32
TPSA122.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.19
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-bromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoic acid
CID 82800768
3-bromo-4-[(2-methyl-1,3-thiazol-5-yl)methylsulfamoyl]benzoic acid
CID 61281998
3-bromo-4-[(2-methoxy-2-oxoethyl)sulfamoyl]benzoic acid
CID 28540514
2-iodo-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoic acid
CID 103962380
3-bromo-4-[[methyl-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]benzoic acid
CID 154735740
3-bromo-4-[(1-methylpyrrol-3-yl)methylsulfamoyl]benzoic acid
CID 106390601
2-chloro-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoic acid
CID 61014864
3-bromo-4-(dimethylaminosulfamoyl)benzoic acid
CID 83004570
3-bromo-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]thiophene-2-sulfonamide
CID 54952391
4-fluoro-3-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]benzoic acid
CID 107452603
4-fluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]benzoic acid
CID 43323643
3-amino-2-bromo-5-chloro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide
CID 62957769

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoic acid?
The IUPAC name of 3-bromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoic acid (CID 61013879) is 3-bromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoic acid is Cc1noc(CNS(=O)(=O)c2ccc(C(=O)O)cc2Br)n1.
What is the InChIKey of 3-bromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoic acid?
The InChIKey is WKHARIXETNYANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O5S/c1-6-14-10(20-15-6)5-13-21(18,19)9-3-2-7(11(16)17)4-8(9)12/h2-4,13H,5H2,1H3,(H,16,17).
What are the key properties of 3-bromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoic acid?
3-bromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoic acid has a molecular weight of 376.19 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoic acid is sourced from PubChem (CID 61013879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).