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

C17H11F3N3O4S- — CID 8844382

IUPAC4-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
SMILESO=C([O-])c1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2-n2cccn2)cc1
InChIInChI=1S/C17H12F3N3O4S/c18-17(19,20)12-4-7-15(23-9-1-8-21-23)14(10-12)22-28(26,27)13-5-2-11(3-6-13)16(24)25/h1-10,22H,(H,24,25)/p-1
InChIKeyJPSQNBBTPRCNJG-UHFFFAOYSA-M
MW410.35 g/mol
LogP2.06
Rot. Bonds5

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

4-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate (PubChem CID 8844382) has the molecular formula C17H11F3N3O4S- and a molecular weight of 410.35 g/mol. Its IUPAC name is 4-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate.

Molecular Properties

Compound Name4-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
PubChem CID8844382
Molecular FormulaC17H11F3N3O4S-
Molecular Weight410.35 g/mol
Exact Mass410.04
IUPAC Name4-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
SMILESO=C([O-])c1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2-n2cccn2)cc1
InChIInChI=1S/C17H12F3N3O4S/c18-17(19,20)12-4-7-15(23-9-1-8-21-23)14(10-12)22-28(26,27)13-5-2-11(3-6-13)16(24)25/h1-10,22H,(H,24,25)/p-1
InChIKeyJPSQNBBTPRCNJG-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-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 26489724
3-cyano-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 8844377
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
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
4-methoxy-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 26725440
N-[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3780778
4-propan-2-yl-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 7745907
4-methoxy-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 26725545
4-ethyl-3-[2-pyrazol-1-yl-5-(trifluoromethyl)anilino]sulfanylbenzoic acid
CID 155280076

Frequently Asked Questions

What is the IUPAC name of 4-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
The IUPAC name of 4-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate (CID 8844382) is 4-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate.
What is the SMILES notation for 4-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
The canonical SMILES for 4-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate is O=C([O-])c1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2-n2cccn2)cc1.
What is the InChIKey of 4-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
The InChIKey is JPSQNBBTPRCNJG-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H12F3N3O4S/c18-17(19,20)12-4-7-15(23-9-1-8-21-23)14(10-12)22-28(26,27)13-5-2-11(3-6-13)16(24)25/h1-10,22H,(H,24,25)/p-1.
What are the key properties of 4-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
4-[[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 4-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate is sourced from PubChem (CID 8844382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).