4-chloro-5-[(1-ethylpyrazol-4-yl)sulfamoyl]-2-fluorobenzoic acid

C12H11ClFN3O4S — CID 51099017

IUPAC4-chloro-5-[(1-ethylpyrazol-4-yl)sulfamoyl]-2-fluorobenzoic acid
SMILESCCn1cc(NS(=O)(=O)c2cc(C(=O)O)c(F)cc2Cl)cn1
InChIInChI=1S/C12H11ClFN3O4S/c1-2-17-6-7(5-15-17)16-22(20,21)11-3-8(12(18)19)10(14)4-9(11)13/h3-6,16H,2H2,1H3,(H,18,19)
InChIKeyAHJJVVYQXFYGIM-UHFFFAOYSA-N
MW347.76 g/mol
LogP2.19
Rot. Bonds5

About 4-chloro-5-[(1-ethylpyrazol-4-yl)sulfamoyl]-2-fluorobenzoic acid

4-chloro-5-[(1-ethylpyrazol-4-yl)sulfamoyl]-2-fluorobenzoic acid (PubChem CID 51099017) has the molecular formula C12H11ClFN3O4S and a molecular weight of 347.76 g/mol. Its IUPAC name is 4-chloro-5-[(1-ethylpyrazol-4-yl)sulfamoyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-chloro-5-[(1-ethylpyrazol-4-yl)sulfamoyl]-2-fluorobenzoic acid
PubChem CID51099017
Molecular FormulaC12H11ClFN3O4S
Molecular Weight347.76 g/mol
Exact Mass347.01
IUPAC Name4-chloro-5-[(1-ethylpyrazol-4-yl)sulfamoyl]-2-fluorobenzoic acid
SMILESCCn1cc(NS(=O)(=O)c2cc(C(=O)O)c(F)cc2Cl)cn1
InChIInChI=1S/C12H11ClFN3O4S/c1-2-17-6-7(5-15-17)16-22(20,21)11-3-8(12(18)19)10(14)4-9(11)13/h3-6,16H,2H2,1H3,(H,18,19)
InChIKeyAHJJVVYQXFYGIM-UHFFFAOYSA-N
XLogP2.19
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.76
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-chloro-5-[(1-ethylpyrazol-4-yl)sulfamoyl]-2-fluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(1-ethylpyrazol-4-yl)sulfamoyl]-2-fluorobenzoic acid?
The IUPAC name of 4-chloro-5-[(1-ethylpyrazol-4-yl)sulfamoyl]-2-fluorobenzoic acid (CID 51099017) is 4-chloro-5-[(1-ethylpyrazol-4-yl)sulfamoyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-chloro-5-[(1-ethylpyrazol-4-yl)sulfamoyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-chloro-5-[(1-ethylpyrazol-4-yl)sulfamoyl]-2-fluorobenzoic acid is CCn1cc(NS(=O)(=O)c2cc(C(=O)O)c(F)cc2Cl)cn1.
What is the InChIKey of 4-chloro-5-[(1-ethylpyrazol-4-yl)sulfamoyl]-2-fluorobenzoic acid?
The InChIKey is AHJJVVYQXFYGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFN3O4S/c1-2-17-6-7(5-15-17)16-22(20,21)11-3-8(12(18)19)10(14)4-9(11)13/h3-6,16H,2H2,1H3,(H,18,19).
What are the key properties of 4-chloro-5-[(1-ethylpyrazol-4-yl)sulfamoyl]-2-fluorobenzoic acid?
4-chloro-5-[(1-ethylpyrazol-4-yl)sulfamoyl]-2-fluorobenzoic acid has a molecular weight of 347.76 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(1-ethylpyrazol-4-yl)sulfamoyl]-2-fluorobenzoic acid is sourced from PubChem (CID 51099017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).