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

C22H19ClF3N3O4S — CID 163242950

IUPACmethyl 3-[[4-chloro-6-[2,6-dimethyl-3-(trifluoromethyl)phenyl]-5-methylpyrimidin-2-yl]sulfamoyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)Nc2nc(Cl)c(C)c(-c3c(C)ccc(C(F)(F)F)c3C)n2)c1
InChIInChI=1S/C22H19ClF3N3O4S/c1-11-8-9-16(22(24,25)26)12(2)17(11)18-13(3)19(23)28-21(27-18)29-34(31,32)15-7-5-6-14(10-15)20(30)33-4/h5-10H,1-4H3,(H,27,28,29)
InChIKeyVMZZSVJHIBEZEI-UHFFFAOYSA-N
MW513.93 g/mol
LogP5.33
Rot. Bonds5

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

methyl 3-[[4-chloro-6-[2,6-dimethyl-3-(trifluoromethyl)phenyl]-5-methylpyrimidin-2-yl]sulfamoyl]benzoate (PubChem CID 163242950) has the molecular formula C22H19ClF3N3O4S and a molecular weight of 513.93 g/mol. Its IUPAC name is methyl 3-[[4-chloro-6-[2,6-dimethyl-3-(trifluoromethyl)phenyl]-5-methylpyrimidin-2-yl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-chloro-6-[2,6-dimethyl-3-(trifluoromethyl)phenyl]-5-methylpyrimidin-2-yl]sulfamoyl]benzoate
PubChem CID163242950
Molecular FormulaC22H19ClF3N3O4S
Molecular Weight513.93 g/mol
Exact Mass513.07
IUPAC Namemethyl 3-[[4-chloro-6-[2,6-dimethyl-3-(trifluoromethyl)phenyl]-5-methylpyrimidin-2-yl]sulfamoyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)Nc2nc(Cl)c(C)c(-c3c(C)ccc(C(F)(F)F)c3C)n2)c1
InChIInChI=1S/C22H19ClF3N3O4S/c1-11-8-9-16(22(24,25)26)12(2)17(11)18-13(3)19(23)28-21(27-18)29-34(31,32)15-7-5-6-14(10-15)20(30)33-4/h5-10H,1-4H3,(H,27,28,29)
InChIKeyVMZZSVJHIBEZEI-UHFFFAOYSA-N
XLogP5.33
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.93
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-chloro-6-[2,6-dimethyl-3-(trifluoromethyl)phenyl]-5-methylpyrimidin-2-yl]sulfamoyl]benzoate?
The IUPAC name of methyl 3-[[4-chloro-6-[2,6-dimethyl-3-(trifluoromethyl)phenyl]-5-methylpyrimidin-2-yl]sulfamoyl]benzoate (CID 163242950) is methyl 3-[[4-chloro-6-[2,6-dimethyl-3-(trifluoromethyl)phenyl]-5-methylpyrimidin-2-yl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 3-[[4-chloro-6-[2,6-dimethyl-3-(trifluoromethyl)phenyl]-5-methylpyrimidin-2-yl]sulfamoyl]benzoate?
The canonical SMILES for methyl 3-[[4-chloro-6-[2,6-dimethyl-3-(trifluoromethyl)phenyl]-5-methylpyrimidin-2-yl]sulfamoyl]benzoate is COC(=O)c1cccc(S(=O)(=O)Nc2nc(Cl)c(C)c(-c3c(C)ccc(C(F)(F)F)c3C)n2)c1.
What is the InChIKey of methyl 3-[[4-chloro-6-[2,6-dimethyl-3-(trifluoromethyl)phenyl]-5-methylpyrimidin-2-yl]sulfamoyl]benzoate?
The InChIKey is VMZZSVJHIBEZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N3O4S/c1-11-8-9-16(22(24,25)26)12(2)17(11)18-13(3)19(23)28-21(27-18)29-34(31,32)15-7-5-6-14(10-15)20(30)33-4/h5-10H,1-4H3,(H,27,28,29).
What are the key properties of methyl 3-[[4-chloro-6-[2,6-dimethyl-3-(trifluoromethyl)phenyl]-5-methylpyrimidin-2-yl]sulfamoyl]benzoate?
methyl 3-[[4-chloro-6-[2,6-dimethyl-3-(trifluoromethyl)phenyl]-5-methylpyrimidin-2-yl]sulfamoyl]benzoate has a molecular weight of 513.93 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-chloro-6-[2,6-dimethyl-3-(trifluoromethyl)phenyl]-5-methylpyrimidin-2-yl]sulfamoyl]benzoate is sourced from PubChem (CID 163242950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).