3-fluoro-N'-(2-fluorophenyl)sulfonyl-5-(1-oxidopyridin-1-ium-2-yl)benzohydrazide

C18H13F2N3O4S — CID 155553209

IUPAC3-fluoro-N'-(2-fluorophenyl)sulfonyl-5-(1-oxidopyridin-1-ium-2-yl)benzohydrazide
SMILESO=C(NNS(=O)(=O)c1ccccc1F)c1cc(F)cc(-c2cccc[n+]2[O-])c1
InChIInChI=1S/C18H13F2N3O4S/c19-14-10-12(16-6-3-4-8-23(16)25)9-13(11-14)18(24)21-22-28(26,27)17-7-2-1-5-15(17)20/h1-11,22H,(H,21,24)
InChIKeyYSCHUKONSJPIHK-UHFFFAOYSA-N
MW405.38 g/mol
LogP1.89
Rot. Bonds5

About 3-fluoro-N'-(2-fluorophenyl)sulfonyl-5-(1-oxidopyridin-1-ium-2-yl)benzohydrazide

3-fluoro-N'-(2-fluorophenyl)sulfonyl-5-(1-oxidopyridin-1-ium-2-yl)benzohydrazide (PubChem CID 155553209) has the molecular formula C18H13F2N3O4S and a molecular weight of 405.38 g/mol. Its IUPAC name is 3-fluoro-N'-(2-fluorophenyl)sulfonyl-5-(1-oxidopyridin-1-ium-2-yl)benzohydrazide.

Molecular Properties

Compound Name3-fluoro-N'-(2-fluorophenyl)sulfonyl-5-(1-oxidopyridin-1-ium-2-yl)benzohydrazide
PubChem CID155553209
Molecular FormulaC18H13F2N3O4S
Molecular Weight405.38 g/mol
Exact Mass405.06
IUPAC Name3-fluoro-N'-(2-fluorophenyl)sulfonyl-5-(1-oxidopyridin-1-ium-2-yl)benzohydrazide
SMILESO=C(NNS(=O)(=O)c1ccccc1F)c1cc(F)cc(-c2cccc[n+]2[O-])c1
InChIInChI=1S/C18H13F2N3O4S/c19-14-10-12(16-6-3-4-8-23(16)25)9-13(11-14)18(24)21-22-28(26,27)17-7-2-1-5-15(17)20/h1-11,22H,(H,21,24)
InChIKeyYSCHUKONSJPIHK-UHFFFAOYSA-N
XLogP1.89
TPSA102.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N'-(2-fluorophenyl)sulfonyl-5-(1-oxidopyridin-1-ium-2-yl)benzohydrazide?
The IUPAC name of 3-fluoro-N'-(2-fluorophenyl)sulfonyl-5-(1-oxidopyridin-1-ium-2-yl)benzohydrazide (CID 155553209) is 3-fluoro-N'-(2-fluorophenyl)sulfonyl-5-(1-oxidopyridin-1-ium-2-yl)benzohydrazide.
What is the SMILES notation for 3-fluoro-N'-(2-fluorophenyl)sulfonyl-5-(1-oxidopyridin-1-ium-2-yl)benzohydrazide?
The canonical SMILES for 3-fluoro-N'-(2-fluorophenyl)sulfonyl-5-(1-oxidopyridin-1-ium-2-yl)benzohydrazide is O=C(NNS(=O)(=O)c1ccccc1F)c1cc(F)cc(-c2cccc[n+]2[O-])c1.
What is the InChIKey of 3-fluoro-N'-(2-fluorophenyl)sulfonyl-5-(1-oxidopyridin-1-ium-2-yl)benzohydrazide?
The InChIKey is YSCHUKONSJPIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2N3O4S/c19-14-10-12(16-6-3-4-8-23(16)25)9-13(11-14)18(24)21-22-28(26,27)17-7-2-1-5-15(17)20/h1-11,22H,(H,21,24).
What are the key properties of 3-fluoro-N'-(2-fluorophenyl)sulfonyl-5-(1-oxidopyridin-1-ium-2-yl)benzohydrazide?
3-fluoro-N'-(2-fluorophenyl)sulfonyl-5-(1-oxidopyridin-1-ium-2-yl)benzohydrazide has a molecular weight of 405.38 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N'-(2-fluorophenyl)sulfonyl-5-(1-oxidopyridin-1-ium-2-yl)benzohydrazide is sourced from PubChem (CID 155553209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).