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

C24H18N2O5S — CID 1184128

IUPAC3-[[4-(4-methylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid
SMILESCc1ccc(S(=O)(=O)N=C2C=C(Nc3cccc(C(=O)O)c3)C(=O)c3ccccc32)cc1
InChIInChI=1S/C24H18N2O5S/c1-15-9-11-18(12-10-15)32(30,31)26-21-14-22(23(27)20-8-3-2-7-19(20)21)25-17-6-4-5-16(13-17)24(28)29/h2-14,25H,1H3,(H,28,29)
InChIKeyDMZUKUUYYIHXNG-UHFFFAOYSA-N
MW446.48 g/mol
LogP4.06
Rot. Bonds5

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

3-[[4-(4-methylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid (PubChem CID 1184128) has the molecular formula C24H18N2O5S and a molecular weight of 446.48 g/mol. Its IUPAC name is 3-[[4-(4-methylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[4-(4-methylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid
PubChem CID1184128
Molecular FormulaC24H18N2O5S
Molecular Weight446.48 g/mol
Exact Mass446.09
IUPAC Name3-[[4-(4-methylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid
SMILESCc1ccc(S(=O)(=O)N=C2C=C(Nc3cccc(C(=O)O)c3)C(=O)c3ccccc32)cc1
InChIInChI=1S/C24H18N2O5S/c1-15-9-11-18(12-10-15)32(30,31)26-21-14-22(23(27)20-8-3-2-7-19(20)21)25-17-6-4-5-16(13-17)24(28)29/h2-14,25H,1H3,(H,28,29)
InChIKeyDMZUKUUYYIHXNG-UHFFFAOYSA-N
XLogP4.06
TPSA112.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 54.06
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-methylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid?
The IUPAC name of 3-[[4-(4-methylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid (CID 1184128) is 3-[[4-(4-methylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[4-(4-methylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid?
The canonical SMILES for 3-[[4-(4-methylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid is Cc1ccc(S(=O)(=O)N=C2C=C(Nc3cccc(C(=O)O)c3)C(=O)c3ccccc32)cc1.
What is the InChIKey of 3-[[4-(4-methylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid?
The InChIKey is DMZUKUUYYIHXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O5S/c1-15-9-11-18(12-10-15)32(30,31)26-21-14-22(23(27)20-8-3-2-7-19(20)21)25-17-6-4-5-16(13-17)24(28)29/h2-14,25H,1H3,(H,28,29).
What are the key properties of 3-[[4-(4-methylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid?
3-[[4-(4-methylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid has a molecular weight of 446.48 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-methylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid is sourced from PubChem (CID 1184128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).