3-[[4-chloro-6-(2,6-dimethylphenyl)-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid

C20H15ClF3N3O4S — CID 163243037

IUPAC3-[[4-chloro-6-(2,6-dimethylphenyl)-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
SMILESCc1cccc(C)c1-c1nc(NS(=O)(=O)c2cccc(C(=O)O)c2)nc(Cl)c1C(F)(F)F
InChIInChI=1S/C20H15ClF3N3O4S/c1-10-5-3-6-11(2)14(10)16-15(20(22,23)24)17(21)26-19(25-16)27-32(30,31)13-8-4-7-12(9-13)18(28)29/h3-9H,1-2H3,(H,28,29)(H,25,26,27)
InChIKeyGDWCQTBZEHOMLB-UHFFFAOYSA-N
MW485.87 g/mol
LogP4.93
Rot. Bonds5

About 3-[[4-chloro-6-(2,6-dimethylphenyl)-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid

3-[[4-chloro-6-(2,6-dimethylphenyl)-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid (PubChem CID 163243037) has the molecular formula C20H15ClF3N3O4S and a molecular weight of 485.87 g/mol. Its IUPAC name is 3-[[4-chloro-6-(2,6-dimethylphenyl)-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-chloro-6-(2,6-dimethylphenyl)-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
PubChem CID163243037
Molecular FormulaC20H15ClF3N3O4S
Molecular Weight485.87 g/mol
Exact Mass485.04
IUPAC Name3-[[4-chloro-6-(2,6-dimethylphenyl)-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
SMILESCc1cccc(C)c1-c1nc(NS(=O)(=O)c2cccc(C(=O)O)c2)nc(Cl)c1C(F)(F)F
InChIInChI=1S/C20H15ClF3N3O4S/c1-10-5-3-6-11(2)14(10)16-15(20(22,23)24)17(21)26-19(25-16)27-32(30,31)13-8-4-7-12(9-13)18(28)29/h3-9H,1-2H3,(H,28,29)(H,25,26,27)
InChIKeyGDWCQTBZEHOMLB-UHFFFAOYSA-N
XLogP4.93
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.87
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[4-chloro-6-(2,6-dimethylphenyl)-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic 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 3-[[4-chloro-6-(2,6-dimethylphenyl)-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid?
The IUPAC name of 3-[[4-chloro-6-(2,6-dimethylphenyl)-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid (CID 163243037) is 3-[[4-chloro-6-(2,6-dimethylphenyl)-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid.
What is the SMILES notation for 3-[[4-chloro-6-(2,6-dimethylphenyl)-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid?
The canonical SMILES for 3-[[4-chloro-6-(2,6-dimethylphenyl)-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid is Cc1cccc(C)c1-c1nc(NS(=O)(=O)c2cccc(C(=O)O)c2)nc(Cl)c1C(F)(F)F.
What is the InChIKey of 3-[[4-chloro-6-(2,6-dimethylphenyl)-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid?
The InChIKey is GDWCQTBZEHOMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N3O4S/c1-10-5-3-6-11(2)14(10)16-15(20(22,23)24)17(21)26-19(25-16)27-32(30,31)13-8-4-7-12(9-13)18(28)29/h3-9H,1-2H3,(H,28,29)(H,25,26,27).
What are the key properties of 3-[[4-chloro-6-(2,6-dimethylphenyl)-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid?
3-[[4-chloro-6-(2,6-dimethylphenyl)-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid has a molecular weight of 485.87 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-6-(2,6-dimethylphenyl)-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 163243037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).