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

C22H16ClF6N3O4S — CID 163242976

IUPACmethyl 3-[[4-chloro-6-[2,6-dimethyl-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)Nc2nc(Cl)c(C(F)(F)F)c(-c3c(C)ccc(C(F)(F)F)c3C)n2)c1
InChIInChI=1S/C22H16ClF6N3O4S/c1-10-7-8-14(21(24,25)26)11(2)15(10)17-16(22(27,28)29)18(23)31-20(30-17)32-37(34,35)13-6-4-5-12(9-13)19(33)36-3/h4-9H,1-3H3,(H,30,31,32)
InChIKeyDGBFKZNUWNTIOJ-UHFFFAOYSA-N
MW567.90 g/mol
LogP6.04
Rot. Bonds5

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

methyl 3-[[4-chloro-6-[2,6-dimethyl-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoate (PubChem CID 163242976) has the molecular formula C22H16ClF6N3O4S and a molecular weight of 567.90 g/mol. Its IUPAC name is methyl 3-[[4-chloro-6-[2,6-dimethyl-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-chloro-6-[2,6-dimethyl-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoate
PubChem CID163242976
Molecular FormulaC22H16ClF6N3O4S
Molecular Weight567.90 g/mol
Exact Mass567.05
IUPAC Namemethyl 3-[[4-chloro-6-[2,6-dimethyl-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)Nc2nc(Cl)c(C(F)(F)F)c(-c3c(C)ccc(C(F)(F)F)c3C)n2)c1
InChIInChI=1S/C22H16ClF6N3O4S/c1-10-7-8-14(21(24,25)26)11(2)15(10)17-16(22(27,28)29)18(23)31-20(30-17)32-37(34,35)13-6-4-5-12(9-13)19(33)36-3/h4-9H,1-3H3,(H,30,31,32)
InChIKeyDGBFKZNUWNTIOJ-UHFFFAOYSA-N
XLogP6.04
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.90
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[4-chloro-6-[2,6-dimethyl-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)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-dimethyl-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoate?
The IUPAC name of methyl 3-[[4-chloro-6-[2,6-dimethyl-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoate (CID 163242976) is methyl 3-[[4-chloro-6-[2,6-dimethyl-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 3-[[4-chloro-6-[2,6-dimethyl-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoate?
The canonical SMILES for methyl 3-[[4-chloro-6-[2,6-dimethyl-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoate is COC(=O)c1cccc(S(=O)(=O)Nc2nc(Cl)c(C(F)(F)F)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-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoate?
The InChIKey is DGBFKZNUWNTIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF6N3O4S/c1-10-7-8-14(21(24,25)26)11(2)15(10)17-16(22(27,28)29)18(23)31-20(30-17)32-37(34,35)13-6-4-5-12(9-13)19(33)36-3/h4-9H,1-3H3,(H,30,31,32).
What are the key properties of methyl 3-[[4-chloro-6-[2,6-dimethyl-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoate?
methyl 3-[[4-chloro-6-[2,6-dimethyl-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoate has a molecular weight of 567.90 g/mol, XLogP of 6.04, 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-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoate is sourced from PubChem (CID 163242976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).