3-[(5-fluoro-3-pyridinyl)sulfonylamino]-5-(trifluoromethyl)benzoic acid

C13H8F4N2O4S — CID 56799293

IUPAC3-[(5-fluoro-3-pyridinyl)sulfonylamino]-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(NS(=O)(=O)c2cncc(F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C13H8F4N2O4S/c14-9-4-11(6-18-5-9)24(22,23)19-10-2-7(12(20)21)1-8(3-10)13(15,16)17/h1-6,19H,(H,20,21)
InChIKeyBJTZCOPIFHENEW-UHFFFAOYSA-N
MW364.28 g/mol
LogP2.74
Rot. Bonds4

About 3-[(5-fluoro-3-pyridinyl)sulfonylamino]-5-(trifluoromethyl)benzoic acid

3-[(5-fluoro-3-pyridinyl)sulfonylamino]-5-(trifluoromethyl)benzoic acid (PubChem CID 56799293) has the molecular formula C13H8F4N2O4S and a molecular weight of 364.28 g/mol. Its IUPAC name is 3-[(5-fluoro-3-pyridinyl)sulfonylamino]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-[(5-fluoro-3-pyridinyl)sulfonylamino]-5-(trifluoromethyl)benzoic acid
PubChem CID56799293
Molecular FormulaC13H8F4N2O4S
Molecular Weight364.28 g/mol
Exact Mass364.01
IUPAC Name3-[(5-fluoro-3-pyridinyl)sulfonylamino]-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(NS(=O)(=O)c2cncc(F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C13H8F4N2O4S/c14-9-4-11(6-18-5-9)24(22,23)19-10-2-7(12(20)21)1-8(3-10)13(15,16)17/h1-6,19H,(H,20,21)
InChIKeyBJTZCOPIFHENEW-UHFFFAOYSA-N
XLogP2.74
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.28
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoro-3-pyridinyl)sulfonylamino]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 3-[(5-fluoro-3-pyridinyl)sulfonylamino]-5-(trifluoromethyl)benzoic acid (CID 56799293) is 3-[(5-fluoro-3-pyridinyl)sulfonylamino]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-[(5-fluoro-3-pyridinyl)sulfonylamino]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-[(5-fluoro-3-pyridinyl)sulfonylamino]-5-(trifluoromethyl)benzoic acid is O=C(O)c1cc(NS(=O)(=O)c2cncc(F)c2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[(5-fluoro-3-pyridinyl)sulfonylamino]-5-(trifluoromethyl)benzoic acid?
The InChIKey is BJTZCOPIFHENEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F4N2O4S/c14-9-4-11(6-18-5-9)24(22,23)19-10-2-7(12(20)21)1-8(3-10)13(15,16)17/h1-6,19H,(H,20,21).
What are the key properties of 3-[(5-fluoro-3-pyridinyl)sulfonylamino]-5-(trifluoromethyl)benzoic acid?
3-[(5-fluoro-3-pyridinyl)sulfonylamino]-5-(trifluoromethyl)benzoic acid has a molecular weight of 364.28 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluoro-3-pyridinyl)sulfonylamino]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 56799293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).