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

C25H20N2O5S — CID 1184133

IUPAC3-[[4-(4-ethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid
SMILESCCc1ccc(S(=O)(=O)N=C2C=C(Nc3cccc(C(=O)O)c3)C(=O)c3ccccc32)cc1
InChIInChI=1S/C25H20N2O5S/c1-2-16-10-12-19(13-11-16)33(31,32)27-22-15-23(24(28)21-9-4-3-8-20(21)22)26-18-7-5-6-17(14-18)25(29)30/h3-15,26H,2H2,1H3,(H,29,30)
InChIKeyRYVRPCQNGCQISY-UHFFFAOYSA-N
MW460.51 g/mol
LogP4.32
Rot. Bonds6

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

3-[[4-(4-ethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid (PubChem CID 1184133) has the molecular formula C25H20N2O5S and a molecular weight of 460.51 g/mol. Its IUPAC name is 3-[[4-(4-ethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[4-(4-ethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid
PubChem CID1184133
Molecular FormulaC25H20N2O5S
Molecular Weight460.51 g/mol
Exact Mass460.11
IUPAC Name3-[[4-(4-ethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid
SMILESCCc1ccc(S(=O)(=O)N=C2C=C(Nc3cccc(C(=O)O)c3)C(=O)c3ccccc32)cc1
InChIInChI=1S/C25H20N2O5S/c1-2-16-10-12-19(13-11-16)33(31,32)27-22-15-23(24(28)21-9-4-3-8-20(21)22)26-18-7-5-6-17(14-18)25(29)30/h3-15,26H,2H2,1H3,(H,29,30)
InChIKeyRYVRPCQNGCQISY-UHFFFAOYSA-N
XLogP4.32
TPSA112.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 54.32
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-ethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid?
The IUPAC name of 3-[[4-(4-ethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid (CID 1184133) is 3-[[4-(4-ethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[4-(4-ethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid?
The canonical SMILES for 3-[[4-(4-ethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid is CCc1ccc(S(=O)(=O)N=C2C=C(Nc3cccc(C(=O)O)c3)C(=O)c3ccccc32)cc1.
What is the InChIKey of 3-[[4-(4-ethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid?
The InChIKey is RYVRPCQNGCQISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O5S/c1-2-16-10-12-19(13-11-16)33(31,32)27-22-15-23(24(28)21-9-4-3-8-20(21)22)26-18-7-5-6-17(14-18)25(29)30/h3-15,26H,2H2,1H3,(H,29,30).
What are the key properties of 3-[[4-(4-ethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid?
3-[[4-(4-ethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid has a molecular weight of 460.51 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-ethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid is sourced from PubChem (CID 1184133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).