4-[2-[2-(quinolin-8-ylsulfonylamino)phenyl]ethynyl]benzoic acid

C24H16N2O4S — CID 150302271

IUPAC4-[2-[2-(quinolin-8-ylsulfonylamino)phenyl]ethynyl]benzoic acid
SMILESO=C(O)c1ccc(C#Cc2ccccc2NS(=O)(=O)c2cccc3cccnc23)cc1
InChIInChI=1S/C24H16N2O4S/c27-24(28)20-14-11-17(12-15-20)10-13-18-5-1-2-8-21(18)26-31(29,30)22-9-3-6-19-7-4-16-25-23(19)22/h1-9,11-12,14-16,26H,(H,27,28)
InChIKeyGJWBDLFEWDIUBE-UHFFFAOYSA-N
MW428.47 g/mol
LogP4.13
Rot. Bonds4

About 4-[2-[2-(quinolin-8-ylsulfonylamino)phenyl]ethynyl]benzoic acid

4-[2-[2-(quinolin-8-ylsulfonylamino)phenyl]ethynyl]benzoic acid (PubChem CID 150302271) has the molecular formula C24H16N2O4S and a molecular weight of 428.47 g/mol. Its IUPAC name is 4-[2-[2-(quinolin-8-ylsulfonylamino)phenyl]ethynyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[2-(quinolin-8-ylsulfonylamino)phenyl]ethynyl]benzoic acid
PubChem CID150302271
Molecular FormulaC24H16N2O4S
Molecular Weight428.47 g/mol
Exact Mass428.08
IUPAC Name4-[2-[2-(quinolin-8-ylsulfonylamino)phenyl]ethynyl]benzoic acid
SMILESO=C(O)c1ccc(C#Cc2ccccc2NS(=O)(=O)c2cccc3cccnc23)cc1
InChIInChI=1S/C24H16N2O4S/c27-24(28)20-14-11-17(12-15-20)10-13-18-5-1-2-8-21(18)26-31(29,30)22-9-3-6-19-7-4-16-25-23(19)22/h1-9,11-12,14-16,26H,(H,27,28)
InChIKeyGJWBDLFEWDIUBE-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 4-[2-[2-(quinolin-8-ylsulfonylamino)phenyl]ethynyl]benzoic acid?
The IUPAC name of 4-[2-[2-(quinolin-8-ylsulfonylamino)phenyl]ethynyl]benzoic acid (CID 150302271) is 4-[2-[2-(quinolin-8-ylsulfonylamino)phenyl]ethynyl]benzoic acid.
What is the SMILES notation for 4-[2-[2-(quinolin-8-ylsulfonylamino)phenyl]ethynyl]benzoic acid?
The canonical SMILES for 4-[2-[2-(quinolin-8-ylsulfonylamino)phenyl]ethynyl]benzoic acid is O=C(O)c1ccc(C#Cc2ccccc2NS(=O)(=O)c2cccc3cccnc23)cc1.
What is the InChIKey of 4-[2-[2-(quinolin-8-ylsulfonylamino)phenyl]ethynyl]benzoic acid?
The InChIKey is GJWBDLFEWDIUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2O4S/c27-24(28)20-14-11-17(12-15-20)10-13-18-5-1-2-8-21(18)26-31(29,30)22-9-3-6-19-7-4-16-25-23(19)22/h1-9,11-12,14-16,26H,(H,27,28).
What are the key properties of 4-[2-[2-(quinolin-8-ylsulfonylamino)phenyl]ethynyl]benzoic acid?
4-[2-[2-(quinolin-8-ylsulfonylamino)phenyl]ethynyl]benzoic 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 4-[2-[2-(quinolin-8-ylsulfonylamino)phenyl]ethynyl]benzoic acid is sourced from PubChem (CID 150302271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).