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

C19H15ClFN3O4S — CID 163245061

IUPAC3-[[4-chloro-6-(4-fluoro-2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
SMILESCc1cc(F)cc(C)c1-c1cc(Cl)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1
InChIInChI=1S/C19H15ClFN3O4S/c1-10-6-13(21)7-11(2)17(10)15-9-16(20)23-19(22-15)24-29(27,28)14-5-3-4-12(8-14)18(25)26/h3-9H,1-2H3,(H,25,26)(H,22,23,24)
InChIKeyAPASBIKOFDAKJZ-UHFFFAOYSA-N
MW435.86 g/mol
LogP4.05
Rot. Bonds5

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

3-[[4-chloro-6-(4-fluoro-2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid (PubChem CID 163245061) has the molecular formula C19H15ClFN3O4S and a molecular weight of 435.86 g/mol. Its IUPAC name is 3-[[4-chloro-6-(4-fluoro-2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-chloro-6-(4-fluoro-2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
PubChem CID163245061
Molecular FormulaC19H15ClFN3O4S
Molecular Weight435.86 g/mol
Exact Mass435.05
IUPAC Name3-[[4-chloro-6-(4-fluoro-2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
SMILESCc1cc(F)cc(C)c1-c1cc(Cl)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1
InChIInChI=1S/C19H15ClFN3O4S/c1-10-6-13(21)7-11(2)17(10)15-9-16(20)23-19(22-15)24-29(27,28)14-5-3-4-12(8-14)18(25)26/h3-9H,1-2H3,(H,25,26)(H,22,23,24)
InChIKeyAPASBIKOFDAKJZ-UHFFFAOYSA-N
XLogP4.05
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.86
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-6-(4-fluoro-2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid?
The IUPAC name of 3-[[4-chloro-6-(4-fluoro-2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid (CID 163245061) is 3-[[4-chloro-6-(4-fluoro-2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid.
What is the SMILES notation for 3-[[4-chloro-6-(4-fluoro-2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid?
The canonical SMILES for 3-[[4-chloro-6-(4-fluoro-2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid is Cc1cc(F)cc(C)c1-c1cc(Cl)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1.
What is the InChIKey of 3-[[4-chloro-6-(4-fluoro-2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid?
The InChIKey is APASBIKOFDAKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN3O4S/c1-10-6-13(21)7-11(2)17(10)15-9-16(20)23-19(22-15)24-29(27,28)14-5-3-4-12(8-14)18(25)26/h3-9H,1-2H3,(H,25,26)(H,22,23,24).
What are the key properties of 3-[[4-chloro-6-(4-fluoro-2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid?
3-[[4-chloro-6-(4-fluoro-2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid has a molecular weight of 435.86 g/mol, XLogP of 4.05, 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-(4-fluoro-2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 163245061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).