methyl 4-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate

C18H14F3N3O4S — CID 26489724

IUPACmethyl 4-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2-n2cccn2)cc1
InChIInChI=1S/C18H14F3N3O4S/c1-28-17(25)12-3-6-14(7-4-12)29(26,27)23-15-11-13(18(19,20)21)5-8-16(15)24-10-2-9-22-24/h2-11,23H,1H3
InChIKeyKOGJQZZLIMSCJB-UHFFFAOYSA-N
MW425.39 g/mol
LogP3.48
Rot. Bonds5

About methyl 4-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate

methyl 4-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate (PubChem CID 26489724) has the molecular formula C18H14F3N3O4S and a molecular weight of 425.39 g/mol. Its IUPAC name is methyl 4-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
PubChem CID26489724
Molecular FormulaC18H14F3N3O4S
Molecular Weight425.39 g/mol
Exact Mass425.07
IUPAC Namemethyl 4-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2-n2cccn2)cc1
InChIInChI=1S/C18H14F3N3O4S/c1-28-17(25)12-3-6-14(7-4-12)29(26,27)23-15-11-13(18(19,20)21)5-8-16(15)24-10-2-9-22-24/h2-11,23H,1H3
InChIKeyKOGJQZZLIMSCJB-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

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Related Compounds

4-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 8844382
3-cyano-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 8844377
4-methoxy-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 26725440
4-pyrazol-1-yl-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 26725796
N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 26725448
3-chloro-2-fluoro-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 60531782
methyl 4-[[2-(benzenesulfonamido)-5-(trifluoromethyl)anilino]methyl]benzoate
CID 22671955
4-methoxy-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 26725545
4-(benzenesulfonylmethyl)-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 55759697
3,4-difluoro-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 26725502
methyl 3-methyl-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate
CID 24651236
methyl 4-hydroxy-3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 156773332

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
The IUPAC name of methyl 4-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate (CID 26489724) is methyl 4-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 4-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate is COC(=O)c1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2-n2cccn2)cc1.
What is the InChIKey of methyl 4-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
The InChIKey is KOGJQZZLIMSCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O4S/c1-28-17(25)12-3-6-14(7-4-12)29(26,27)23-15-11-13(18(19,20)21)5-8-16(15)24-10-2-9-22-24/h2-11,23H,1H3.
What are the key properties of methyl 4-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
methyl 4-[[2-pyrazol-1-yl-5-(trifluoromethyl)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 4-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate is sourced from PubChem (CID 26489724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).