3,5-dimethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylsulfamoyl]-1H-pyrrole-2-carboxylic acid

C11H14N4O5S — CID 106395284

IUPAC3,5-dimethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylsulfamoyl]-1H-pyrrole-2-carboxylic acid
SMILESCc1[nH]c(C(=O)O)c(C)c1S(=O)(=O)NCCc1ncon1
InChIInChI=1S/C11H14N4O5S/c1-6-9(11(16)17)14-7(2)10(6)21(18,19)13-4-3-8-12-5-20-15-8/h5,13-14H,3-4H2,1-2H3,(H,16,17)
InChIKeyHKGKAYJJKRDLME-UHFFFAOYSA-N
MW314.32 g/mol
LogP0.23
Rot. Bonds6

About 3,5-dimethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylsulfamoyl]-1H-pyrrole-2-carboxylic acid

3,5-dimethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylsulfamoyl]-1H-pyrrole-2-carboxylic acid (PubChem CID 106395284) has the molecular formula C11H14N4O5S and a molecular weight of 314.32 g/mol. Its IUPAC name is 3,5-dimethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylsulfamoyl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3,5-dimethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylsulfamoyl]-1H-pyrrole-2-carboxylic acid
PubChem CID106395284
Molecular FormulaC11H14N4O5S
Molecular Weight314.32 g/mol
Exact Mass314.07
IUPAC Name3,5-dimethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylsulfamoyl]-1H-pyrrole-2-carboxylic acid
SMILESCc1[nH]c(C(=O)O)c(C)c1S(=O)(=O)NCCc1ncon1
InChIInChI=1S/C11H14N4O5S/c1-6-9(11(16)17)14-7(2)10(6)21(18,19)13-4-3-8-12-5-20-15-8/h5,13-14H,3-4H2,1-2H3,(H,16,17)
InChIKeyHKGKAYJJKRDLME-UHFFFAOYSA-N
XLogP0.23
TPSA138.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3,5-dimethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoyl]-1H-pyrrole-2-carboxylic acid
CID 106406185
3,5-dimethyl-4-(pyrimidin-2-ylsulfamoyl)-1H-pyrrole-2-carboxylic acid
CID 81423429
3,5-dimethyl-4-(2-pyrrolidin-1-ylethylsulfamoyl)-1H-pyrrole-2-carboxylic acid
CID 81434955
2-[2-(1,2,4-oxadiazol-3-yl)ethylsulfamoyl]acetic acid
CID 106395234
3,5-dimethyl-4-(prop-2-ynylsulfamoyl)-1H-pyrrole-2-carboxylic acid
CID 81423568
2-(ethylamino)-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]pyrimidine-5-sulfonamide
CID 106408036
3,5-dimethyl-4-[(5-methylthiophen-2-yl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 81434604
4-(2-cyclopentylethylsulfamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 81427664
3,5-dimethyl-4-(prop-2-enylsulfamoyl)-1H-pyrrole-2-carboxylic acid
CID 81423499
4-(ethylaminomethyl)-5-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1H-pyrazole-3-sulfonamide
CID 106411271
2-chloro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]pyrimidine-5-sulfonamide
CID 114183471
5-bromo-4-[2-(1,2,4-oxadiazol-3-yl)ethylsulfamoyl]thiophene-2-carboxylic acid
CID 106395240

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylsulfamoyl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3,5-dimethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylsulfamoyl]-1H-pyrrole-2-carboxylic acid (CID 106395284) is 3,5-dimethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylsulfamoyl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3,5-dimethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylsulfamoyl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3,5-dimethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylsulfamoyl]-1H-pyrrole-2-carboxylic acid is Cc1[nH]c(C(=O)O)c(C)c1S(=O)(=O)NCCc1ncon1.
What is the InChIKey of 3,5-dimethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylsulfamoyl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is HKGKAYJJKRDLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O5S/c1-6-9(11(16)17)14-7(2)10(6)21(18,19)13-4-3-8-12-5-20-15-8/h5,13-14H,3-4H2,1-2H3,(H,16,17).
What are the key properties of 3,5-dimethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylsulfamoyl]-1H-pyrrole-2-carboxylic acid?
3,5-dimethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylsulfamoyl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 314.32 g/mol, XLogP of 0.23, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylsulfamoyl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 106395284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).