3-[[(4Z)-4-(2,4-dimethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid

C25H20N2O5S — CID 5450096

IUPAC3-[[(4Z)-4-(2,4-dimethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid
SMILESCc1ccc(S(=O)(=O)/N=C2/C=C(Nc3cccc(C(=O)O)c3)C(=O)c3ccccc32)c(C)c1
InChIInChI=1S/C25H20N2O5S/c1-15-10-11-23(16(2)12-15)33(31,32)27-21-14-22(24(28)20-9-4-3-8-19(20)21)26-18-7-5-6-17(13-18)25(29)30/h3-14,26H,1-2H3,(H,29,30)/b27-21-
InChIKeyRUWHEBZPTCVEMQ-MEFGMAGPSA-N
MW460.51 g/mol
LogP4.37
Rot. Bonds5

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

3-[[(4Z)-4-(2,4-dimethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid (PubChem CID 5450096) has the molecular formula C25H20N2O5S and a molecular weight of 460.51 g/mol. Its IUPAC name is 3-[[(4Z)-4-(2,4-dimethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(4Z)-4-(2,4-dimethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid
PubChem CID5450096
Molecular FormulaC25H20N2O5S
Molecular Weight460.51 g/mol
Exact Mass460.11
IUPAC Name3-[[(4Z)-4-(2,4-dimethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid
SMILESCc1ccc(S(=O)(=O)/N=C2/C=C(Nc3cccc(C(=O)O)c3)C(=O)c3ccccc32)c(C)c1
InChIInChI=1S/C25H20N2O5S/c1-15-10-11-23(16(2)12-15)33(31,32)27-21-14-22(24(28)20-9-4-3-8-19(20)21)26-18-7-5-6-17(13-18)25(29)30/h3-14,26H,1-2H3,(H,29,30)/b27-21-
InChIKeyRUWHEBZPTCVEMQ-MEFGMAGPSA-N
XLogP4.37
TPSA112.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 54.37
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-[[(4Z)-4-(2,4-dimethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid?
The IUPAC name of 3-[[(4Z)-4-(2,4-dimethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid (CID 5450096) is 3-[[(4Z)-4-(2,4-dimethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[(4Z)-4-(2,4-dimethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid?
The canonical SMILES for 3-[[(4Z)-4-(2,4-dimethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid is Cc1ccc(S(=O)(=O)/N=C2/C=C(Nc3cccc(C(=O)O)c3)C(=O)c3ccccc32)c(C)c1.
What is the InChIKey of 3-[[(4Z)-4-(2,4-dimethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid?
The InChIKey is RUWHEBZPTCVEMQ-MEFGMAGPSA-N. The full InChI is InChI=1S/C25H20N2O5S/c1-15-10-11-23(16(2)12-15)33(31,32)27-21-14-22(24(28)20-9-4-3-8-19(20)21)26-18-7-5-6-17(13-18)25(29)30/h3-14,26H,1-2H3,(H,29,30)/b27-21-.
What are the key properties of 3-[[(4Z)-4-(2,4-dimethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid?
3-[[(4Z)-4-(2,4-dimethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid has a molecular weight of 460.51 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4Z)-4-(2,4-dimethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid is sourced from PubChem (CID 5450096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).