4-[(6-fluoro-2-pyridinyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid

C12H12FN3O4S — CID 116812729

IUPAC4-[(6-fluoro-2-pyridinyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
SMILESCc1[nH]c(C(=O)O)c(C)c1S(=O)(=O)Nc1cccc(F)n1
InChIInChI=1S/C12H12FN3O4S/c1-6-10(12(17)18)14-7(2)11(6)21(19,20)16-9-5-3-4-8(13)15-9/h3-5,14H,1-2H3,(H,15,16)(H,17,18)
InChIKeyBCTRQEUURPUGPR-UHFFFAOYSA-N
MW313.31 g/mol
LogP1.66
Rot. Bonds4

About 4-[(6-fluoro-2-pyridinyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid

4-[(6-fluoro-2-pyridinyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid (PubChem CID 116812729) has the molecular formula C12H12FN3O4S and a molecular weight of 313.31 g/mol. Its IUPAC name is 4-[(6-fluoro-2-pyridinyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(6-fluoro-2-pyridinyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
PubChem CID116812729
Molecular FormulaC12H12FN3O4S
Molecular Weight313.31 g/mol
Exact Mass313.05
IUPAC Name4-[(6-fluoro-2-pyridinyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
SMILESCc1[nH]c(C(=O)O)c(C)c1S(=O)(=O)Nc1cccc(F)n1
InChIInChI=1S/C12H12FN3O4S/c1-6-10(12(17)18)14-7(2)11(6)21(19,20)16-9-5-3-4-8(13)15-9/h3-5,14H,1-2H3,(H,15,16)(H,17,18)
InChIKeyBCTRQEUURPUGPR-UHFFFAOYSA-N
XLogP1.66
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-fluoro-2-pyridinyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-[(6-fluoro-2-pyridinyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid (CID 116812729) is 4-[(6-fluoro-2-pyridinyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[(6-fluoro-2-pyridinyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[(6-fluoro-2-pyridinyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid is Cc1[nH]c(C(=O)O)c(C)c1S(=O)(=O)Nc1cccc(F)n1.
What is the InChIKey of 4-[(6-fluoro-2-pyridinyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is BCTRQEUURPUGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O4S/c1-6-10(12(17)18)14-7(2)11(6)21(19,20)16-9-5-3-4-8(13)15-9/h3-5,14H,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 4-[(6-fluoro-2-pyridinyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid?
4-[(6-fluoro-2-pyridinyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 313.31 g/mol, XLogP of 1.66, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-fluoro-2-pyridinyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 116812729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).