3-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate

C17H11F3N3O4S- — CID 8844362

IUPAC3-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
SMILESO=C([O-])c1cccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2-n2cccn2)c1
InChIInChI=1S/C17H12F3N3O4S/c18-17(19,20)12-5-6-15(23-8-2-7-21-23)14(10-12)22-28(26,27)13-4-1-3-11(9-13)16(24)25/h1-10,22H,(H,24,25)/p-1
InChIKeyNTDIQKCPPTUILI-UHFFFAOYSA-M
MW410.35 g/mol
LogP2.06
Rot. Bonds5

About 3-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate

3-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate (PubChem CID 8844362) has the molecular formula C17H11F3N3O4S- and a molecular weight of 410.35 g/mol. Its IUPAC name is 3-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate.

Molecular Properties

Compound Name3-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
PubChem CID8844362
Molecular FormulaC17H11F3N3O4S-
Molecular Weight410.35 g/mol
Exact Mass410.04
IUPAC Name3-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
SMILESO=C([O-])c1cccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2-n2cccn2)c1
InChIInChI=1S/C17H12F3N3O4S/c18-17(19,20)12-5-6-15(23-8-2-7-21-23)14(10-12)22-28(26,27)13-4-1-3-11(9-13)16(24)25/h1-10,22H,(H,24,25)/p-1
InChIKeyNTDIQKCPPTUILI-UHFFFAOYSA-M
XLogP2.06
TPSA104.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.35
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-({[4-(1H-pyrazol-1-yl)phenyl]sulfonyl}amino)benzoate
CID 16022105
3-[[3-(1-Benzylpyrazol-4-yl)phenyl]sulfonylamino]benzoic acid
CID 44607511
4-[[3-(1-Benzylpyrazol-4-yl)phenyl]sulfonylamino]benzoic acid
CID 44607512
4-Fluoro-3-[(2-fluoro-6-pyrazol-1-ylphenyl)sulfamoyl]benzoic acid
CID 72114195
2-Methyl-3-[[1-(4-methylphenyl)pyrazol-4-yl]sulfonylamino]benzoic acid
CID 72127590
3-[(4-Methyl-1-phenylpyrazol-3-yl)sulfamoyl]benzoic acid
CID 72139396
4-[(2-Fluoro-6-pyrazol-1-ylphenyl)sulfamoyl]benzoic acid
CID 72139405
US12384753, Example 54
CID 167475451
3-[(isopropylamino)sulfonyl]-5-(1H-pyrazol-1-yl)benzoic acid
CID 56866874
2-Methyl-5-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 17504245
3-Fluoro-4-[[3-(5-methylpyrazol-1-yl)phenyl]sulfamoyl]benzoic acid
CID 72117380
4-[4-[(E)-(benzenesulfonylhydrazinylidene)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid
CID 169489491

Frequently Asked Questions

What is the IUPAC name of 3-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
The IUPAC name of 3-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate (CID 8844362) is 3-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate.
What is the SMILES notation for 3-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
The canonical SMILES for 3-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate is O=C([O-])c1cccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2-n2cccn2)c1.
What is the InChIKey of 3-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
The InChIKey is NTDIQKCPPTUILI-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H12F3N3O4S/c18-17(19,20)12-5-6-15(23-8-2-7-21-23)14(10-12)22-28(26,27)13-4-1-3-11(9-13)16(24)25/h1-10,22H,(H,24,25)/p-1.
What are the key properties of 3-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
3-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate has a molecular weight of 410.35 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate is sourced from PubChem (CID 8844362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).