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

C12H13N3O5S — CID 106394852

IUPAC4-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoyl]benzoic acid
SMILESCc1nc(CNS(=O)(=O)c2cc(C(=O)O)ccc2C)no1
InChIInChI=1S/C12H13N3O5S/c1-7-3-4-9(12(16)17)5-10(7)21(18,19)13-6-11-14-8(2)20-15-11/h3-5,13H,6H2,1-2H3,(H,16,17)
InChIKeyGIQJKGXJFWSMOO-UHFFFAOYSA-N
MW311.32 g/mol
LogP0.86
Rot. Bonds5

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

4-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoyl]benzoic acid (PubChem CID 106394852) has the molecular formula C12H13N3O5S and a molecular weight of 311.32 g/mol. Its IUPAC name is 4-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoyl]benzoic acid
PubChem CID106394852
Molecular FormulaC12H13N3O5S
Molecular Weight311.32 g/mol
Exact Mass311.06
IUPAC Name4-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoyl]benzoic acid
SMILESCc1nc(CNS(=O)(=O)c2cc(C(=O)O)ccc2C)no1
InChIInChI=1S/C12H13N3O5S/c1-7-3-4-9(12(16)17)5-10(7)21(18,19)13-6-11-14-8(2)20-15-11/h3-5,13H,6H2,1-2H3,(H,16,17)
InChIKeyGIQJKGXJFWSMOO-UHFFFAOYSA-N
XLogP0.86
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 ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoyl]benzoic acid
CID 106394862
3-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoyl]benzenecarbothioamide
CID 106399412
5-bromo-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoyl]furan-2-carboxylic acid
CID 106394932
3-methyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzoic acid
CID 114186370
4-methyl-3-[(5-methylthiophen-2-yl)methylsulfamoyl]benzoic acid
CID 61072748
4-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid
CID 106402704
5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoyl]furan-2-carboxylic acid
CID 114183282
3-[(5-bromothiophen-2-yl)methylsulfamoyl]-4-methylbenzoic acid
CID 60745057
3-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]-4-methylbenzoic acid
CID 43214883
4-methyl-3-[(3-methylthiophen-2-yl)methylsulfamoyl]benzoic acid
CID 112726216
4-methyl-3-(2,2,2-trifluoroethylsulfamoyl)benzoic acid
CID 29043972
N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]naphthalene-1-sulfonamide
CID 103740945

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoyl]benzoic acid?
The IUPAC name of 4-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoyl]benzoic acid (CID 106394852) is 4-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoyl]benzoic acid.
What is the SMILES notation for 4-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoyl]benzoic acid?
The canonical SMILES for 4-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoyl]benzoic acid is Cc1nc(CNS(=O)(=O)c2cc(C(=O)O)ccc2C)no1.
What is the InChIKey of 4-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoyl]benzoic acid?
The InChIKey is GIQJKGXJFWSMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O5S/c1-7-3-4-9(12(16)17)5-10(7)21(18,19)13-6-11-14-8(2)20-15-11/h3-5,13H,6H2,1-2H3,(H,16,17).
What are the key properties of 4-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoyl]benzoic acid?
4-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoyl]benzoic acid has a molecular weight of 311.32 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoyl]benzoic acid is sourced from PubChem (CID 106394852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).