4-[[4-(benzenesulfonylimino)-1-oxonaphthalen-2-yl]amino]benzoic acid

C23H16N2O5S — CID 4053104

IUPAC4-[[4-(benzenesulfonylimino)-1-oxonaphthalen-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC2=CC(=NS(=O)(=O)c3ccccc3)c3ccccc3C2=O)cc1
InChIInChI=1S/C23H16N2O5S/c26-22-19-9-5-4-8-18(19)20(25-31(29,30)17-6-2-1-3-7-17)14-21(22)24-16-12-10-15(11-13-16)23(27)28/h1-14,24H,(H,27,28)
InChIKeyFKIZXQTYONDVEX-UHFFFAOYSA-N
MW432.46 g/mol
LogP3.76
Rot. Bonds5

About 4-[[4-(benzenesulfonylimino)-1-oxonaphthalen-2-yl]amino]benzoic acid

4-[[4-(benzenesulfonylimino)-1-oxonaphthalen-2-yl]amino]benzoic acid (PubChem CID 4053104) has the molecular formula C23H16N2O5S and a molecular weight of 432.46 g/mol. Its IUPAC name is 4-[[4-(benzenesulfonylimino)-1-oxonaphthalen-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-(benzenesulfonylimino)-1-oxonaphthalen-2-yl]amino]benzoic acid
PubChem CID4053104
Molecular FormulaC23H16N2O5S
Molecular Weight432.46 g/mol
Exact Mass432.08
IUPAC Name4-[[4-(benzenesulfonylimino)-1-oxonaphthalen-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC2=CC(=NS(=O)(=O)c3ccccc3)c3ccccc3C2=O)cc1
InChIInChI=1S/C23H16N2O5S/c26-22-19-9-5-4-8-18(19)20(25-31(29,30)17-6-2-1-3-7-17)14-21(22)24-16-12-10-15(11-13-16)23(27)28/h1-14,24H,(H,27,28)
InChIKeyFKIZXQTYONDVEX-UHFFFAOYSA-N
XLogP3.76
TPSA112.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 53.76
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-[[4-(benzenesulfonylimino)-1-oxonaphthalen-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[4-(benzenesulfonylimino)-1-oxonaphthalen-2-yl]amino]benzoic acid (CID 4053104) is 4-[[4-(benzenesulfonylimino)-1-oxonaphthalen-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-(benzenesulfonylimino)-1-oxonaphthalen-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[4-(benzenesulfonylimino)-1-oxonaphthalen-2-yl]amino]benzoic acid is O=C(O)c1ccc(NC2=CC(=NS(=O)(=O)c3ccccc3)c3ccccc3C2=O)cc1.
What is the InChIKey of 4-[[4-(benzenesulfonylimino)-1-oxonaphthalen-2-yl]amino]benzoic acid?
The InChIKey is FKIZXQTYONDVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O5S/c26-22-19-9-5-4-8-18(19)20(25-31(29,30)17-6-2-1-3-7-17)14-21(22)24-16-12-10-15(11-13-16)23(27)28/h1-14,24H,(H,27,28).
What are the key properties of 4-[[4-(benzenesulfonylimino)-1-oxonaphthalen-2-yl]amino]benzoic acid?
4-[[4-(benzenesulfonylimino)-1-oxonaphthalen-2-yl]amino]benzoic acid has a molecular weight of 432.46 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(benzenesulfonylimino)-1-oxonaphthalen-2-yl]amino]benzoic acid is sourced from PubChem (CID 4053104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).