4-[(E)-[3-(2-fluoroanilino)-4-oxonaphthalen-1-ylidene]amino]sulfonylbenzoic acid

C23H15FN2O5S — CID 6023694

IUPAC4-[(E)-[3-(2-fluoroanilino)-4-oxonaphthalen-1-ylidene]amino]sulfonylbenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)/N=C2\C=C(Nc3ccccc3F)C(=O)c3ccccc32)cc1
InChIInChI=1S/C23H15FN2O5S/c24-18-7-3-4-8-19(18)25-21-13-20(16-5-1-2-6-17(16)22(21)27)26-32(30,31)15-11-9-14(10-12-15)23(28)29/h1-13,25H,(H,28,29)/b26-20+
InChIKeyLWAKZCIYRXJCJV-LHLOQNFPSA-N
MW450.45 g/mol
LogP3.89
Rot. Bonds5

About 4-[(E)-[3-(2-fluoroanilino)-4-oxonaphthalen-1-ylidene]amino]sulfonylbenzoic acid

4-[(E)-[3-(2-fluoroanilino)-4-oxonaphthalen-1-ylidene]amino]sulfonylbenzoic acid (PubChem CID 6023694) has the molecular formula C23H15FN2O5S and a molecular weight of 450.45 g/mol. Its IUPAC name is 4-[(E)-[3-(2-fluoroanilino)-4-oxonaphthalen-1-ylidene]amino]sulfonylbenzoic acid.

Molecular Properties

Compound Name4-[(E)-[3-(2-fluoroanilino)-4-oxonaphthalen-1-ylidene]amino]sulfonylbenzoic acid
PubChem CID6023694
Molecular FormulaC23H15FN2O5S
Molecular Weight450.45 g/mol
Exact Mass450.07
IUPAC Name4-[(E)-[3-(2-fluoroanilino)-4-oxonaphthalen-1-ylidene]amino]sulfonylbenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)/N=C2\C=C(Nc3ccccc3F)C(=O)c3ccccc32)cc1
InChIInChI=1S/C23H15FN2O5S/c24-18-7-3-4-8-19(18)25-21-13-20(16-5-1-2-6-17(16)22(21)27)26-32(30,31)15-11-9-14(10-12-15)23(28)29/h1-13,25H,(H,28,29)/b26-20+
InChIKeyLWAKZCIYRXJCJV-LHLOQNFPSA-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 4-[(E)-[3-(2-fluoroanilino)-4-oxonaphthalen-1-ylidene]amino]sulfonylbenzoic acid?
The IUPAC name of 4-[(E)-[3-(2-fluoroanilino)-4-oxonaphthalen-1-ylidene]amino]sulfonylbenzoic acid (CID 6023694) is 4-[(E)-[3-(2-fluoroanilino)-4-oxonaphthalen-1-ylidene]amino]sulfonylbenzoic acid.
What is the SMILES notation for 4-[(E)-[3-(2-fluoroanilino)-4-oxonaphthalen-1-ylidene]amino]sulfonylbenzoic acid?
The canonical SMILES for 4-[(E)-[3-(2-fluoroanilino)-4-oxonaphthalen-1-ylidene]amino]sulfonylbenzoic acid is O=C(O)c1ccc(S(=O)(=O)/N=C2\C=C(Nc3ccccc3F)C(=O)c3ccccc32)cc1.
What is the InChIKey of 4-[(E)-[3-(2-fluoroanilino)-4-oxonaphthalen-1-ylidene]amino]sulfonylbenzoic acid?
The InChIKey is LWAKZCIYRXJCJV-LHLOQNFPSA-N. The full InChI is InChI=1S/C23H15FN2O5S/c24-18-7-3-4-8-19(18)25-21-13-20(16-5-1-2-6-17(16)22(21)27)26-32(30,31)15-11-9-14(10-12-15)23(28)29/h1-13,25H,(H,28,29)/b26-20+.
What are the key properties of 4-[(E)-[3-(2-fluoroanilino)-4-oxonaphthalen-1-ylidene]amino]sulfonylbenzoic acid?
4-[(E)-[3-(2-fluoroanilino)-4-oxonaphthalen-1-ylidene]amino]sulfonylbenzoic 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 4-[(E)-[3-(2-fluoroanilino)-4-oxonaphthalen-1-ylidene]amino]sulfonylbenzoic acid is sourced from PubChem (CID 6023694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).