6-[2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethynyl]pyridine-2-carboxylic acid

C24H16N2O4S — CID 171349927

IUPAC6-[2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethynyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(C#Cc2ccccc2NS(=O)(=O)c2ccc3ccccc3c2)n1
InChIInChI=1S/C24H16N2O4S/c27-24(28)23-11-5-9-20(25-23)14-12-18-7-3-4-10-22(18)26-31(29,30)21-15-13-17-6-1-2-8-19(17)16-21/h1-11,13,15-16,26H,(H,27,28)
InChIKeyVFODRSMKIRDWTA-UHFFFAOYSA-N
MW428.47 g/mol
LogP4.13
Rot. Bonds4

About 6-[2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethynyl]pyridine-2-carboxylic acid

6-[2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethynyl]pyridine-2-carboxylic acid (PubChem CID 171349927) has the molecular formula C24H16N2O4S and a molecular weight of 428.47 g/mol. Its IUPAC name is 6-[2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethynyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethynyl]pyridine-2-carboxylic acid
PubChem CID171349927
Molecular FormulaC24H16N2O4S
Molecular Weight428.47 g/mol
Exact Mass428.08
IUPAC Name6-[2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethynyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(C#Cc2ccccc2NS(=O)(=O)c2ccc3ccccc3c2)n1
InChIInChI=1S/C24H16N2O4S/c27-24(28)23-11-5-9-20(25-23)14-12-18-7-3-4-10-22(18)26-31(29,30)21-15-13-17-6-1-2-8-19(17)16-21/h1-11,13,15-16,26H,(H,27,28)
InChIKeyVFODRSMKIRDWTA-UHFFFAOYSA-N
XLogP4.13
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethynyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethynyl]pyridine-2-carboxylic acid (CID 171349927) is 6-[2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethynyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethynyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethynyl]pyridine-2-carboxylic acid is O=C(O)c1cccc(C#Cc2ccccc2NS(=O)(=O)c2ccc3ccccc3c2)n1.
What is the InChIKey of 6-[2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethynyl]pyridine-2-carboxylic acid?
The InChIKey is VFODRSMKIRDWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2O4S/c27-24(28)23-11-5-9-20(25-23)14-12-18-7-3-4-10-22(18)26-31(29,30)21-15-13-17-6-1-2-8-19(17)16-21/h1-11,13,15-16,26H,(H,27,28).
What are the key properties of 6-[2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethynyl]pyridine-2-carboxylic acid?
6-[2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethynyl]pyridine-2-carboxylic acid has a molecular weight of 428.47 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethynyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 171349927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).