4-fluoro-N-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]benzenesulfonamide

C13H10FN3O5S — CID 135455624

IUPAC4-fluoro-N-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]benzenesulfonamide
SMILESO=[N+]([O-])c1cccc(/C=N/NS(=O)(=O)c2ccc(F)cc2)c1O
InChIInChI=1S/C13H10FN3O5S/c14-10-4-6-11(7-5-10)23(21,22)16-15-8-9-2-1-3-12(13(9)18)17(19)20/h1-8,16,18H/b15-8+
InChIKeyHJEIAQBSUZSNKI-OVCLIPMQSA-N
MW339.30 g/mol
LogP1.75
Rot. Bonds5

About 4-fluoro-N-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]benzenesulfonamide

4-fluoro-N-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]benzenesulfonamide (PubChem CID 135455624) has the molecular formula C13H10FN3O5S and a molecular weight of 339.30 g/mol. Its IUPAC name is 4-fluoro-N-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]benzenesulfonamide
PubChem CID135455624
Molecular FormulaC13H10FN3O5S
Molecular Weight339.30 g/mol
Exact Mass339.03
IUPAC Name4-fluoro-N-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]benzenesulfonamide
SMILESO=[N+]([O-])c1cccc(/C=N/NS(=O)(=O)c2ccc(F)cc2)c1O
InChIInChI=1S/C13H10FN3O5S/c14-10-4-6-11(7-5-10)23(21,22)16-15-8-9-2-1-3-12(13(9)18)17(19)20/h1-8,16,18H/b15-8+
InChIKeyHJEIAQBSUZSNKI-OVCLIPMQSA-N
XLogP1.75
TPSA121.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]benzenesulfonamide (CID 135455624) is 4-fluoro-N-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]benzenesulfonamide is O=[N+]([O-])c1cccc(/C=N/NS(=O)(=O)c2ccc(F)cc2)c1O.
What is the InChIKey of 4-fluoro-N-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]benzenesulfonamide?
The InChIKey is HJEIAQBSUZSNKI-OVCLIPMQSA-N. The full InChI is InChI=1S/C13H10FN3O5S/c14-10-4-6-11(7-5-10)23(21,22)16-15-8-9-2-1-3-12(13(9)18)17(19)20/h1-8,16,18H/b15-8+.
What are the key properties of 4-fluoro-N-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]benzenesulfonamide?
4-fluoro-N-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]benzenesulfonamide has a molecular weight of 339.30 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]benzenesulfonamide is sourced from PubChem (CID 135455624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).