5-bromo-6-chloropyridine-3-sulfonic acid;2-fluoro-4-(trifluoromethyl)benzamide

C13H8BrClF4N2O4S — CID 87660991

IUPAC5-bromo-6-chloropyridine-3-sulfonic acid;2-fluoro-4-(trifluoromethyl)benzamide
SMILESNC(=O)c1ccc(C(F)(F)F)cc1F.O=S(=O)(O)c1cnc(Cl)c(Br)c1
InChIInChI=1S/C8H5F4NO.C5H3BrClNO3S/c9-6-3-4(8(10,11)12)1-2-5(6)7(13)14;6-4-1-3(12(9,10)11)2-8-5(4)7/h1-3H,(H2,13,14);1-2H,(H,9,10,11)
InChIKeyWGURRIQOHVJLKD-UHFFFAOYSA-N
MW479.63 g/mol
LogP3.69
Rot. Bonds2

About 5-bromo-6-chloropyridine-3-sulfonic acid;2-fluoro-4-(trifluoromethyl)benzamide

5-bromo-6-chloropyridine-3-sulfonic acid;2-fluoro-4-(trifluoromethyl)benzamide (PubChem CID 87660991) has the molecular formula C13H8BrClF4N2O4S and a molecular weight of 479.63 g/mol. Its IUPAC name is 5-bromo-6-chloropyridine-3-sulfonic acid;2-fluoro-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name5-bromo-6-chloropyridine-3-sulfonic acid;2-fluoro-4-(trifluoromethyl)benzamide
PubChem CID87660991
Molecular FormulaC13H8BrClF4N2O4S
Molecular Weight479.63 g/mol
Exact Mass477.90
IUPAC Name5-bromo-6-chloropyridine-3-sulfonic acid;2-fluoro-4-(trifluoromethyl)benzamide
SMILESNC(=O)c1ccc(C(F)(F)F)cc1F.O=S(=O)(O)c1cnc(Cl)c(Br)c1
InChIInChI=1S/C8H5F4NO.C5H3BrClNO3S/c9-6-3-4(8(10,11)12)1-2-5(6)7(13)14;6-4-1-3(12(9,10)11)2-8-5(4)7/h1-3H,(H2,13,14);1-2H,(H,9,10,11)
InChIKeyWGURRIQOHVJLKD-UHFFFAOYSA-N
XLogP3.69
TPSA110.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.63
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-chloropyridine-3-sulfonic acid;2-fluoro-4-(trifluoromethyl)benzamide?
The IUPAC name of 5-bromo-6-chloropyridine-3-sulfonic acid;2-fluoro-4-(trifluoromethyl)benzamide (CID 87660991) is 5-bromo-6-chloropyridine-3-sulfonic acid;2-fluoro-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 5-bromo-6-chloropyridine-3-sulfonic acid;2-fluoro-4-(trifluoromethyl)benzamide?
The canonical SMILES for 5-bromo-6-chloropyridine-3-sulfonic acid;2-fluoro-4-(trifluoromethyl)benzamide is NC(=O)c1ccc(C(F)(F)F)cc1F.O=S(=O)(O)c1cnc(Cl)c(Br)c1.
What is the InChIKey of 5-bromo-6-chloropyridine-3-sulfonic acid;2-fluoro-4-(trifluoromethyl)benzamide?
The InChIKey is WGURRIQOHVJLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F4NO.C5H3BrClNO3S/c9-6-3-4(8(10,11)12)1-2-5(6)7(13)14;6-4-1-3(12(9,10)11)2-8-5(4)7/h1-3H,(H2,13,14);1-2H,(H,9,10,11).
What are the key properties of 5-bromo-6-chloropyridine-3-sulfonic acid;2-fluoro-4-(trifluoromethyl)benzamide?
5-bromo-6-chloropyridine-3-sulfonic acid;2-fluoro-4-(trifluoromethyl)benzamide has a molecular weight of 479.63 g/mol, XLogP of 3.69, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-chloropyridine-3-sulfonic acid;2-fluoro-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 87660991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).