5-chloro-2-fluoro-3-[(1-methylpyrazol-3-yl)sulfamoyl]benzoic acid

C11H9ClFN3O4S — CID 60809134

IUPAC5-chloro-2-fluoro-3-[(1-methylpyrazol-3-yl)sulfamoyl]benzoic acid
SMILESCn1ccc(NS(=O)(=O)c2cc(Cl)cc(C(=O)O)c2F)n1
InChIInChI=1S/C11H9ClFN3O4S/c1-16-3-2-9(14-16)15-21(19,20)8-5-6(12)4-7(10(8)13)11(17)18/h2-5H,1H3,(H,14,15)(H,17,18)
InChIKeyYUKKYGNBKMIZEX-UHFFFAOYSA-N
MW333.73 g/mol
LogP1.71
Rot. Bonds4

About 5-chloro-2-fluoro-3-[(1-methylpyrazol-3-yl)sulfamoyl]benzoic acid

5-chloro-2-fluoro-3-[(1-methylpyrazol-3-yl)sulfamoyl]benzoic acid (PubChem CID 60809134) has the molecular formula C11H9ClFN3O4S and a molecular weight of 333.73 g/mol. Its IUPAC name is 5-chloro-2-fluoro-3-[(1-methylpyrazol-3-yl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-fluoro-3-[(1-methylpyrazol-3-yl)sulfamoyl]benzoic acid
PubChem CID60809134
Molecular FormulaC11H9ClFN3O4S
Molecular Weight333.73 g/mol
Exact Mass333.00
IUPAC Name5-chloro-2-fluoro-3-[(1-methylpyrazol-3-yl)sulfamoyl]benzoic acid
SMILESCn1ccc(NS(=O)(=O)c2cc(Cl)cc(C(=O)O)c2F)n1
InChIInChI=1S/C11H9ClFN3O4S/c1-16-3-2-9(14-16)15-21(19,20)8-5-6(12)4-7(10(8)13)11(17)18/h2-5H,1H3,(H,14,15)(H,17,18)
InChIKeyYUKKYGNBKMIZEX-UHFFFAOYSA-N
XLogP1.71
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.73
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-3-[(1-methylpyrazol-3-yl)sulfamoyl]benzoic acid?
The IUPAC name of 5-chloro-2-fluoro-3-[(1-methylpyrazol-3-yl)sulfamoyl]benzoic acid (CID 60809134) is 5-chloro-2-fluoro-3-[(1-methylpyrazol-3-yl)sulfamoyl]benzoic acid.
What is the SMILES notation for 5-chloro-2-fluoro-3-[(1-methylpyrazol-3-yl)sulfamoyl]benzoic acid?
The canonical SMILES for 5-chloro-2-fluoro-3-[(1-methylpyrazol-3-yl)sulfamoyl]benzoic acid is Cn1ccc(NS(=O)(=O)c2cc(Cl)cc(C(=O)O)c2F)n1.
What is the InChIKey of 5-chloro-2-fluoro-3-[(1-methylpyrazol-3-yl)sulfamoyl]benzoic acid?
The InChIKey is YUKKYGNBKMIZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClFN3O4S/c1-16-3-2-9(14-16)15-21(19,20)8-5-6(12)4-7(10(8)13)11(17)18/h2-5H,1H3,(H,14,15)(H,17,18).
What are the key properties of 5-chloro-2-fluoro-3-[(1-methylpyrazol-3-yl)sulfamoyl]benzoic acid?
5-chloro-2-fluoro-3-[(1-methylpyrazol-3-yl)sulfamoyl]benzoic acid has a molecular weight of 333.73 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-3-[(1-methylpyrazol-3-yl)sulfamoyl]benzoic acid is sourced from PubChem (CID 60809134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).