4-[(5-bromo-2-pyridinyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid

C12H12BrN3O4S — CID 81428200

IUPAC4-[(5-bromo-2-pyridinyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
SMILESCc1[nH]c(C(=O)O)c(C)c1S(=O)(=O)Nc1ccc(Br)cn1
InChIInChI=1S/C12H12BrN3O4S/c1-6-10(12(17)18)15-7(2)11(6)21(19,20)16-9-4-3-8(13)5-14-9/h3-5,15H,1-2H3,(H,14,16)(H,17,18)
InChIKeyHCLWBMATIGPQLA-UHFFFAOYSA-N
MW374.22 g/mol
LogP2.29
Rot. Bonds4

About 4-[(5-bromo-2-pyridinyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid

4-[(5-bromo-2-pyridinyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid (PubChem CID 81428200) has the molecular formula C12H12BrN3O4S and a molecular weight of 374.22 g/mol. Its IUPAC name is 4-[(5-bromo-2-pyridinyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(5-bromo-2-pyridinyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
PubChem CID81428200
Molecular FormulaC12H12BrN3O4S
Molecular Weight374.22 g/mol
Exact Mass372.97
IUPAC Name4-[(5-bromo-2-pyridinyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
SMILESCc1[nH]c(C(=O)O)c(C)c1S(=O)(=O)Nc1ccc(Br)cn1
InChIInChI=1S/C12H12BrN3O4S/c1-6-10(12(17)18)15-7(2)11(6)21(19,20)16-9-4-3-8(13)5-14-9/h3-5,15H,1-2H3,(H,14,16)(H,17,18)
InChIKeyHCLWBMATIGPQLA-UHFFFAOYSA-N
XLogP2.29
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.22
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-pyridinyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-[(5-bromo-2-pyridinyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid (CID 81428200) is 4-[(5-bromo-2-pyridinyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[(5-bromo-2-pyridinyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[(5-bromo-2-pyridinyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid is Cc1[nH]c(C(=O)O)c(C)c1S(=O)(=O)Nc1ccc(Br)cn1.
What is the InChIKey of 4-[(5-bromo-2-pyridinyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is HCLWBMATIGPQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O4S/c1-6-10(12(17)18)15-7(2)11(6)21(19,20)16-9-4-3-8(13)5-14-9/h3-5,15H,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 4-[(5-bromo-2-pyridinyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid?
4-[(5-bromo-2-pyridinyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 374.22 g/mol, XLogP of 2.29, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-pyridinyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 81428200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).