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

C20H18ClN3O4S — CID 155169707

IUPACmethyl 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)Nc2nc(Cl)cc(-c3c(C)cccc3C)n2)c1
InChIInChI=1S/C20H18ClN3O4S/c1-12-6-4-7-13(2)18(12)16-11-17(21)23-20(22-16)24-29(26,27)15-9-5-8-14(10-15)19(25)28-3/h4-11H,1-3H3,(H,22,23,24)
InChIKeyGHFPCIXHZJTHMA-UHFFFAOYSA-N
MW431.90 g/mol
LogP4.00
Rot. Bonds5

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

methyl 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoate (PubChem CID 155169707) has the molecular formula C20H18ClN3O4S and a molecular weight of 431.90 g/mol. Its IUPAC name is methyl 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoate
PubChem CID155169707
Molecular FormulaC20H18ClN3O4S
Molecular Weight431.90 g/mol
Exact Mass431.07
IUPAC Namemethyl 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)Nc2nc(Cl)cc(-c3c(C)cccc3C)n2)c1
InChIInChI=1S/C20H18ClN3O4S/c1-12-6-4-7-13(2)18(12)16-11-17(21)23-20(22-16)24-29(26,27)15-9-5-8-14(10-15)19(25)28-3/h4-11H,1-3H3,(H,22,23,24)
InChIKeyGHFPCIXHZJTHMA-UHFFFAOYSA-N
XLogP4.00
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.90
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoate 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 methyl 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoate?
The IUPAC name of methyl 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoate (CID 155169707) is methyl 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoate?
The canonical SMILES for methyl 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoate is COC(=O)c1cccc(S(=O)(=O)Nc2nc(Cl)cc(-c3c(C)cccc3C)n2)c1.
What is the InChIKey of methyl 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoate?
The InChIKey is GHFPCIXHZJTHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O4S/c1-12-6-4-7-13(2)18(12)16-11-17(21)23-20(22-16)24-29(26,27)15-9-5-8-14(10-15)19(25)28-3/h4-11H,1-3H3,(H,22,23,24).
What are the key properties of methyl 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoate?
methyl 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoate has a molecular weight of 431.90 g/mol, XLogP of 4.00, 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)pyrimidin-2-yl]sulfamoyl]benzoate is sourced from PubChem (CID 155169707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).