4-[3-[[2-(trifluoromethyl)phenyl]sulfonylamino]pyrazin-2-yl]benzoic acid

C18H12F3N3O4S — CID 57444249

IUPAC4-[3-[[2-(trifluoromethyl)phenyl]sulfonylamino]pyrazin-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nccnc2NS(=O)(=O)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C18H12F3N3O4S/c19-18(20,21)13-3-1-2-4-14(13)29(27,28)24-16-15(22-9-10-23-16)11-5-7-12(8-6-11)17(25)26/h1-10H,(H,23,24)(H,25,26)
InChIKeyBZCBOUCPFPFSRD-UHFFFAOYSA-N
MW423.37 g/mol
LogP3.66
Rot. Bonds5

About 4-[3-[[2-(trifluoromethyl)phenyl]sulfonylamino]pyrazin-2-yl]benzoic acid

4-[3-[[2-(trifluoromethyl)phenyl]sulfonylamino]pyrazin-2-yl]benzoic acid (PubChem CID 57444249) has the molecular formula C18H12F3N3O4S and a molecular weight of 423.37 g/mol. Its IUPAC name is 4-[3-[[2-(trifluoromethyl)phenyl]sulfonylamino]pyrazin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-[[2-(trifluoromethyl)phenyl]sulfonylamino]pyrazin-2-yl]benzoic acid
PubChem CID57444249
Molecular FormulaC18H12F3N3O4S
Molecular Weight423.37 g/mol
Exact Mass423.05
IUPAC Name4-[3-[[2-(trifluoromethyl)phenyl]sulfonylamino]pyrazin-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nccnc2NS(=O)(=O)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C18H12F3N3O4S/c19-18(20,21)13-3-1-2-4-14(13)29(27,28)24-16-15(22-9-10-23-16)11-5-7-12(8-6-11)17(25)26/h1-10H,(H,23,24)(H,25,26)
InChIKeyBZCBOUCPFPFSRD-UHFFFAOYSA-N
XLogP3.66
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.37
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-(trifluoromethyl)phenyl]sulfonylamino]pyrazin-2-yl]benzoic acid?
The IUPAC name of 4-[3-[[2-(trifluoromethyl)phenyl]sulfonylamino]pyrazin-2-yl]benzoic acid (CID 57444249) is 4-[3-[[2-(trifluoromethyl)phenyl]sulfonylamino]pyrazin-2-yl]benzoic acid.
What is the SMILES notation for 4-[3-[[2-(trifluoromethyl)phenyl]sulfonylamino]pyrazin-2-yl]benzoic acid?
The canonical SMILES for 4-[3-[[2-(trifluoromethyl)phenyl]sulfonylamino]pyrazin-2-yl]benzoic acid is O=C(O)c1ccc(-c2nccnc2NS(=O)(=O)c2ccccc2C(F)(F)F)cc1.
What is the InChIKey of 4-[3-[[2-(trifluoromethyl)phenyl]sulfonylamino]pyrazin-2-yl]benzoic acid?
The InChIKey is BZCBOUCPFPFSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O4S/c19-18(20,21)13-3-1-2-4-14(13)29(27,28)24-16-15(22-9-10-23-16)11-5-7-12(8-6-11)17(25)26/h1-10H,(H,23,24)(H,25,26).
What are the key properties of 4-[3-[[2-(trifluoromethyl)phenyl]sulfonylamino]pyrazin-2-yl]benzoic acid?
4-[3-[[2-(trifluoromethyl)phenyl]sulfonylamino]pyrazin-2-yl]benzoic acid has a molecular weight of 423.37 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-(trifluoromethyl)phenyl]sulfonylamino]pyrazin-2-yl]benzoic acid is sourced from PubChem (CID 57444249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).