3-[[4-chloro-6-[2,6-dimethyl-3-(trifluoromethyl)phenyl]-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid

C21H17ClF3N3O4S — CID 163243079

IUPAC3-[[4-chloro-6-[2,6-dimethyl-3-(trifluoromethyl)phenyl]-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid
SMILESCc1ccc(C(F)(F)F)c(C)c1-c1nc(NS(=O)(=O)c2cccc(C(=O)O)c2)nc(Cl)c1C
InChIInChI=1S/C21H17ClF3N3O4S/c1-10-7-8-15(21(23,24)25)11(2)16(10)17-12(3)18(22)27-20(26-17)28-33(31,32)14-6-4-5-13(9-14)19(29)30/h4-9H,1-3H3,(H,29,30)(H,26,27,28)
InChIKeyDCSNPJZBKBPYHU-UHFFFAOYSA-N
MW499.90 g/mol
LogP5.24
Rot. Bonds5

About 3-[[4-chloro-6-[2,6-dimethyl-3-(trifluoromethyl)phenyl]-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid

3-[[4-chloro-6-[2,6-dimethyl-3-(trifluoromethyl)phenyl]-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid (PubChem CID 163243079) has the molecular formula C21H17ClF3N3O4S and a molecular weight of 499.90 g/mol. Its IUPAC name is 3-[[4-chloro-6-[2,6-dimethyl-3-(trifluoromethyl)phenyl]-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-chloro-6-[2,6-dimethyl-3-(trifluoromethyl)phenyl]-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid
PubChem CID163243079
Molecular FormulaC21H17ClF3N3O4S
Molecular Weight499.90 g/mol
Exact Mass499.06
IUPAC Name3-[[4-chloro-6-[2,6-dimethyl-3-(trifluoromethyl)phenyl]-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid
SMILESCc1ccc(C(F)(F)F)c(C)c1-c1nc(NS(=O)(=O)c2cccc(C(=O)O)c2)nc(Cl)c1C
InChIInChI=1S/C21H17ClF3N3O4S/c1-10-7-8-15(21(23,24)25)11(2)16(10)17-12(3)18(22)27-20(26-17)28-33(31,32)14-6-4-5-13(9-14)19(29)30/h4-9H,1-3H3,(H,29,30)(H,26,27,28)
InChIKeyDCSNPJZBKBPYHU-UHFFFAOYSA-N
XLogP5.24
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.90
LogP ≤ 55.24
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-[2,6-dimethyl-3-(trifluoromethyl)phenyl]-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid?
The IUPAC name of 3-[[4-chloro-6-[2,6-dimethyl-3-(trifluoromethyl)phenyl]-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid (CID 163243079) is 3-[[4-chloro-6-[2,6-dimethyl-3-(trifluoromethyl)phenyl]-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid.
What is the SMILES notation for 3-[[4-chloro-6-[2,6-dimethyl-3-(trifluoromethyl)phenyl]-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid?
The canonical SMILES for 3-[[4-chloro-6-[2,6-dimethyl-3-(trifluoromethyl)phenyl]-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid is Cc1ccc(C(F)(F)F)c(C)c1-c1nc(NS(=O)(=O)c2cccc(C(=O)O)c2)nc(Cl)c1C.
What is the InChIKey of 3-[[4-chloro-6-[2,6-dimethyl-3-(trifluoromethyl)phenyl]-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid?
The InChIKey is DCSNPJZBKBPYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N3O4S/c1-10-7-8-15(21(23,24)25)11(2)16(10)17-12(3)18(22)27-20(26-17)28-33(31,32)14-6-4-5-13(9-14)19(29)30/h4-9H,1-3H3,(H,29,30)(H,26,27,28).
What are the key properties of 3-[[4-chloro-6-[2,6-dimethyl-3-(trifluoromethyl)phenyl]-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid?
3-[[4-chloro-6-[2,6-dimethyl-3-(trifluoromethyl)phenyl]-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid has a molecular weight of 499.90 g/mol, XLogP of 5.24, 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-dimethyl-3-(trifluoromethyl)phenyl]-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 163243079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).