methyl 2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfamoyl]benzoate

C18H14F3N3O4S — CID 4987350

IUPACmethyl 2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)Nc1ccc(-n2ccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C18H14F3N3O4S/c1-28-17(25)14-4-2-3-5-15(14)29(26,27)23-12-6-8-13(9-7-12)24-11-10-16(22-24)18(19,20)21/h2-11,23H,1H3
InChIKeyXTMPHSLNQQKFJC-UHFFFAOYSA-N
MW425.39 g/mol
LogP3.48
Rot. Bonds5

About methyl 2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfamoyl]benzoate

methyl 2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfamoyl]benzoate (PubChem CID 4987350) has the molecular formula C18H14F3N3O4S and a molecular weight of 425.39 g/mol. Its IUPAC name is methyl 2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfamoyl]benzoate
PubChem CID4987350
Molecular FormulaC18H14F3N3O4S
Molecular Weight425.39 g/mol
Exact Mass425.07
IUPAC Namemethyl 2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)Nc1ccc(-n2ccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C18H14F3N3O4S/c1-28-17(25)14-4-2-3-5-15(14)29(26,27)23-12-6-8-13(9-7-12)24-11-10-16(22-24)18(19,20)21/h2-11,23H,1H3
InChIKeyXTMPHSLNQQKFJC-UHFFFAOYSA-N
XLogP3.48
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.39
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]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 2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfamoyl]benzoate?
The IUPAC name of methyl 2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfamoyl]benzoate (CID 4987350) is methyl 2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfamoyl]benzoate is COC(=O)c1ccccc1S(=O)(=O)Nc1ccc(-n2ccc(C(F)(F)F)n2)cc1.
What is the InChIKey of methyl 2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfamoyl]benzoate?
The InChIKey is XTMPHSLNQQKFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O4S/c1-28-17(25)14-4-2-3-5-15(14)29(26,27)23-12-6-8-13(9-7-12)24-11-10-16(22-24)18(19,20)21/h2-11,23H,1H3.
What are the key properties of methyl 2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfamoyl]benzoate?
methyl 2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfamoyl]benzoate has a molecular weight of 425.39 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfamoyl]benzoate is sourced from PubChem (CID 4987350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).