methyl 3-[[4-chloro-6-(2,6-dimethylphenyl)-5-fluoropyrimidin-2-yl]sulfamoyl]benzoate

C20H17ClFN3O4S — CID 163242863

IUPACmethyl 3-[[4-chloro-6-(2,6-dimethylphenyl)-5-fluoropyrimidin-2-yl]sulfamoyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)Nc2nc(Cl)c(F)c(-c3c(C)cccc3C)n2)c1
InChIInChI=1S/C20H17ClFN3O4S/c1-11-6-4-7-12(2)15(11)17-16(22)18(21)24-20(23-17)25-30(27,28)14-9-5-8-13(10-14)19(26)29-3/h4-10H,1-3H3,(H,23,24,25)
InChIKeyUZLVYQJVEPJSGQ-UHFFFAOYSA-N
MW449.89 g/mol
LogP4.14
Rot. Bonds5

About methyl 3-[[4-chloro-6-(2,6-dimethylphenyl)-5-fluoropyrimidin-2-yl]sulfamoyl]benzoate

methyl 3-[[4-chloro-6-(2,6-dimethylphenyl)-5-fluoropyrimidin-2-yl]sulfamoyl]benzoate (PubChem CID 163242863) has the molecular formula C20H17ClFN3O4S and a molecular weight of 449.89 g/mol. Its IUPAC name is methyl 3-[[4-chloro-6-(2,6-dimethylphenyl)-5-fluoropyrimidin-2-yl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-chloro-6-(2,6-dimethylphenyl)-5-fluoropyrimidin-2-yl]sulfamoyl]benzoate
PubChem CID163242863
Molecular FormulaC20H17ClFN3O4S
Molecular Weight449.89 g/mol
Exact Mass449.06
IUPAC Namemethyl 3-[[4-chloro-6-(2,6-dimethylphenyl)-5-fluoropyrimidin-2-yl]sulfamoyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)Nc2nc(Cl)c(F)c(-c3c(C)cccc3C)n2)c1
InChIInChI=1S/C20H17ClFN3O4S/c1-11-6-4-7-12(2)15(11)17-16(22)18(21)24-20(23-17)25-30(27,28)14-9-5-8-13(10-14)19(26)29-3/h4-10H,1-3H3,(H,23,24,25)
InChIKeyUZLVYQJVEPJSGQ-UHFFFAOYSA-N
XLogP4.14
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.89
LogP ≤ 54.14
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-dimethylphenyl)-5-fluoropyrimidin-2-yl]sulfamoyl]benzoate?
The IUPAC name of methyl 3-[[4-chloro-6-(2,6-dimethylphenyl)-5-fluoropyrimidin-2-yl]sulfamoyl]benzoate (CID 163242863) is methyl 3-[[4-chloro-6-(2,6-dimethylphenyl)-5-fluoropyrimidin-2-yl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 3-[[4-chloro-6-(2,6-dimethylphenyl)-5-fluoropyrimidin-2-yl]sulfamoyl]benzoate?
The canonical SMILES for methyl 3-[[4-chloro-6-(2,6-dimethylphenyl)-5-fluoropyrimidin-2-yl]sulfamoyl]benzoate is COC(=O)c1cccc(S(=O)(=O)Nc2nc(Cl)c(F)c(-c3c(C)cccc3C)n2)c1.
What is the InChIKey of methyl 3-[[4-chloro-6-(2,6-dimethylphenyl)-5-fluoropyrimidin-2-yl]sulfamoyl]benzoate?
The InChIKey is UZLVYQJVEPJSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3O4S/c1-11-6-4-7-12(2)15(11)17-16(22)18(21)24-20(23-17)25-30(27,28)14-9-5-8-13(10-14)19(26)29-3/h4-10H,1-3H3,(H,23,24,25).
What are the key properties of methyl 3-[[4-chloro-6-(2,6-dimethylphenyl)-5-fluoropyrimidin-2-yl]sulfamoyl]benzoate?
methyl 3-[[4-chloro-6-(2,6-dimethylphenyl)-5-fluoropyrimidin-2-yl]sulfamoyl]benzoate has a molecular weight of 449.89 g/mol, XLogP of 4.14, 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-dimethylphenyl)-5-fluoropyrimidin-2-yl]sulfamoyl]benzoate is sourced from PubChem (CID 163242863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).