4-[[(4Z)-4-naphthalen-2-ylsulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid

C27H18N2O5S — CID 5450091

IUPAC4-[[(4Z)-4-naphthalen-2-ylsulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC2=C/C(=N/S(=O)(=O)c3ccc4ccccc4c3)c3ccccc3C2=O)cc1
InChIInChI=1S/C27H18N2O5S/c30-26-23-8-4-3-7-22(23)24(16-25(26)28-20-12-9-18(10-13-20)27(31)32)29-35(33,34)21-14-11-17-5-1-2-6-19(17)15-21/h1-16,28H,(H,31,32)/b29-24-
InChIKeyBOUGCFLCXZGDOC-OLFWJLLRSA-N
MW482.52 g/mol
LogP4.91
Rot. Bonds5

About 4-[[(4Z)-4-naphthalen-2-ylsulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid

4-[[(4Z)-4-naphthalen-2-ylsulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid (PubChem CID 5450091) has the molecular formula C27H18N2O5S and a molecular weight of 482.52 g/mol. Its IUPAC name is 4-[[(4Z)-4-naphthalen-2-ylsulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(4Z)-4-naphthalen-2-ylsulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid
PubChem CID5450091
Molecular FormulaC27H18N2O5S
Molecular Weight482.52 g/mol
Exact Mass482.09
IUPAC Name4-[[(4Z)-4-naphthalen-2-ylsulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC2=C/C(=N/S(=O)(=O)c3ccc4ccccc4c3)c3ccccc3C2=O)cc1
InChIInChI=1S/C27H18N2O5S/c30-26-23-8-4-3-7-22(23)24(16-25(26)28-20-12-9-18(10-13-20)27(31)32)29-35(33,34)21-14-11-17-5-1-2-6-19(17)15-21/h1-16,28H,(H,31,32)/b29-24-
InChIKeyBOUGCFLCXZGDOC-OLFWJLLRSA-N
XLogP4.91
TPSA112.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 54.91
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-[[(4Z)-4-naphthalen-2-ylsulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[(4Z)-4-naphthalen-2-ylsulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid (CID 5450091) is 4-[[(4Z)-4-naphthalen-2-ylsulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[(4Z)-4-naphthalen-2-ylsulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[(4Z)-4-naphthalen-2-ylsulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid is O=C(O)c1ccc(NC2=C/C(=N/S(=O)(=O)c3ccc4ccccc4c3)c3ccccc3C2=O)cc1.
What is the InChIKey of 4-[[(4Z)-4-naphthalen-2-ylsulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid?
The InChIKey is BOUGCFLCXZGDOC-OLFWJLLRSA-N. The full InChI is InChI=1S/C27H18N2O5S/c30-26-23-8-4-3-7-22(23)24(16-25(26)28-20-12-9-18(10-13-20)27(31)32)29-35(33,34)21-14-11-17-5-1-2-6-19(17)15-21/h1-16,28H,(H,31,32)/b29-24-.
What are the key properties of 4-[[(4Z)-4-naphthalen-2-ylsulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid?
4-[[(4Z)-4-naphthalen-2-ylsulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid has a molecular weight of 482.52 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4Z)-4-naphthalen-2-ylsulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid is sourced from PubChem (CID 5450091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).