3-[[4-(4-fluorophenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid

C23H15FN2O5S — CID 1184131

IUPAC3-[[4-(4-fluorophenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC2=CC(=NS(=O)(=O)c3ccc(F)cc3)c3ccccc3C2=O)c1
InChIInChI=1S/C23H15FN2O5S/c24-15-8-10-17(11-9-15)32(30,31)26-20-13-21(22(27)19-7-2-1-6-18(19)20)25-16-5-3-4-14(12-16)23(28)29/h1-13,25H,(H,28,29)
InChIKeyDFKKATRUOQOBHJ-UHFFFAOYSA-N
MW450.45 g/mol
LogP3.89
Rot. Bonds5

About 3-[[4-(4-fluorophenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid

3-[[4-(4-fluorophenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid (PubChem CID 1184131) has the molecular formula C23H15FN2O5S and a molecular weight of 450.45 g/mol. Its IUPAC name is 3-[[4-(4-fluorophenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[4-(4-fluorophenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid
PubChem CID1184131
Molecular FormulaC23H15FN2O5S
Molecular Weight450.45 g/mol
Exact Mass450.07
IUPAC Name3-[[4-(4-fluorophenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC2=CC(=NS(=O)(=O)c3ccc(F)cc3)c3ccccc3C2=O)c1
InChIInChI=1S/C23H15FN2O5S/c24-15-8-10-17(11-9-15)32(30,31)26-20-13-21(22(27)19-7-2-1-6-18(19)20)25-16-5-3-4-14(12-16)23(28)29/h1-13,25H,(H,28,29)
InChIKeyDFKKATRUOQOBHJ-UHFFFAOYSA-N
XLogP3.89
TPSA112.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-fluorophenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid?
The IUPAC name of 3-[[4-(4-fluorophenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid (CID 1184131) is 3-[[4-(4-fluorophenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[4-(4-fluorophenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid?
The canonical SMILES for 3-[[4-(4-fluorophenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid is O=C(O)c1cccc(NC2=CC(=NS(=O)(=O)c3ccc(F)cc3)c3ccccc3C2=O)c1.
What is the InChIKey of 3-[[4-(4-fluorophenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid?
The InChIKey is DFKKATRUOQOBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15FN2O5S/c24-15-8-10-17(11-9-15)32(30,31)26-20-13-21(22(27)19-7-2-1-6-18(19)20)25-16-5-3-4-14(12-16)23(28)29/h1-13,25H,(H,28,29).
What are the key properties of 3-[[4-(4-fluorophenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid?
3-[[4-(4-fluorophenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid has a molecular weight of 450.45 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-fluorophenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid is sourced from PubChem (CID 1184131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).