methyl 2-[[3-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfamoyl]benzoyl]amino]benzoate

C22H18F3N3O5S — CID 70097250

IUPACmethyl 2-[[3-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfamoyl]benzoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)Nc2ccc(C(F)(F)F)nc2C)c1
InChIInChI=1S/C22H18F3N3O5S/c1-13-17(10-11-19(26-13)22(23,24)25)28-34(31,32)15-7-5-6-14(12-15)20(29)27-18-9-4-3-8-16(18)21(30)33-2/h3-12,28H,1-2H3,(H,27,29)
InChIKeyIEGQGFYGTITCNS-UHFFFAOYSA-N
MW493.46 g/mol
LogP4.25
Rot. Bonds6

About methyl 2-[[3-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfamoyl]benzoyl]amino]benzoate

methyl 2-[[3-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfamoyl]benzoyl]amino]benzoate (PubChem CID 70097250) has the molecular formula C22H18F3N3O5S and a molecular weight of 493.46 g/mol. Its IUPAC name is methyl 2-[[3-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfamoyl]benzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfamoyl]benzoyl]amino]benzoate
PubChem CID70097250
Molecular FormulaC22H18F3N3O5S
Molecular Weight493.46 g/mol
Exact Mass493.09
IUPAC Namemethyl 2-[[3-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfamoyl]benzoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)Nc2ccc(C(F)(F)F)nc2C)c1
InChIInChI=1S/C22H18F3N3O5S/c1-13-17(10-11-19(26-13)22(23,24)25)28-34(31,32)15-7-5-6-14(12-15)20(29)27-18-9-4-3-8-16(18)21(30)33-2/h3-12,28H,1-2H3,(H,27,29)
InChIKeyIEGQGFYGTITCNS-UHFFFAOYSA-N
XLogP4.25
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.46
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[3-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfamoyl]benzoyl]amino]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 2-[[3-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfamoyl]benzoyl]amino]benzoate?
The IUPAC name of methyl 2-[[3-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfamoyl]benzoyl]amino]benzoate (CID 70097250) is methyl 2-[[3-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfamoyl]benzoyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[3-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfamoyl]benzoyl]amino]benzoate?
The canonical SMILES for methyl 2-[[3-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfamoyl]benzoyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)Nc2ccc(C(F)(F)F)nc2C)c1.
What is the InChIKey of methyl 2-[[3-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfamoyl]benzoyl]amino]benzoate?
The InChIKey is IEGQGFYGTITCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O5S/c1-13-17(10-11-19(26-13)22(23,24)25)28-34(31,32)15-7-5-6-14(12-15)20(29)27-18-9-4-3-8-16(18)21(30)33-2/h3-12,28H,1-2H3,(H,27,29).
What are the key properties of methyl 2-[[3-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfamoyl]benzoyl]amino]benzoate?
methyl 2-[[3-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfamoyl]benzoyl]amino]benzoate has a molecular weight of 493.46 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfamoyl]benzoyl]amino]benzoate is sourced from PubChem (CID 70097250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).