3-[(E)-2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethenyl]benzoic acid

C25H19NO4S — CID 171344459

IUPAC3-[(E)-2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethenyl]benzoic acid
SMILESO=C(O)c1cccc(/C=C/c2ccccc2NS(=O)(=O)c2ccc3ccccc3c2)c1
InChIInChI=1S/C25H19NO4S/c27-25(28)22-10-5-6-18(16-22)12-13-20-8-3-4-11-24(20)26-31(29,30)23-15-14-19-7-1-2-9-21(19)17-23/h1-17,26H,(H,27,28)/b13-12+
InChIKeyKXIRMSZGRAZQGL-OUKQBFOZSA-N
MW429.50 g/mol
LogP5.51
Rot. Bonds6

About 3-[(E)-2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethenyl]benzoic acid

3-[(E)-2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethenyl]benzoic acid (PubChem CID 171344459) has the molecular formula C25H19NO4S and a molecular weight of 429.50 g/mol. Its IUPAC name is 3-[(E)-2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethenyl]benzoic acid.

Molecular Properties

Compound Name3-[(E)-2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethenyl]benzoic acid
PubChem CID171344459
Molecular FormulaC25H19NO4S
Molecular Weight429.50 g/mol
Exact Mass429.10
IUPAC Name3-[(E)-2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethenyl]benzoic acid
SMILESO=C(O)c1cccc(/C=C/c2ccccc2NS(=O)(=O)c2ccc3ccccc3c2)c1
InChIInChI=1S/C25H19NO4S/c27-25(28)22-10-5-6-18(16-22)12-13-20-8-3-4-11-24(20)26-31(29,30)23-15-14-19-7-1-2-9-21(19)17-23/h1-17,26H,(H,27,28)/b13-12+
InChIKeyKXIRMSZGRAZQGL-OUKQBFOZSA-N
XLogP5.51
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.50
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethenyl]benzoic acid?
The IUPAC name of 3-[(E)-2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethenyl]benzoic acid (CID 171344459) is 3-[(E)-2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethenyl]benzoic acid.
What is the SMILES notation for 3-[(E)-2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethenyl]benzoic acid?
The canonical SMILES for 3-[(E)-2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethenyl]benzoic acid is O=C(O)c1cccc(/C=C/c2ccccc2NS(=O)(=O)c2ccc3ccccc3c2)c1.
What is the InChIKey of 3-[(E)-2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethenyl]benzoic acid?
The InChIKey is KXIRMSZGRAZQGL-OUKQBFOZSA-N. The full InChI is InChI=1S/C25H19NO4S/c27-25(28)22-10-5-6-18(16-22)12-13-20-8-3-4-11-24(20)26-31(29,30)23-15-14-19-7-1-2-9-21(19)17-23/h1-17,26H,(H,27,28)/b13-12+.
What are the key properties of 3-[(E)-2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethenyl]benzoic acid?
3-[(E)-2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethenyl]benzoic acid has a molecular weight of 429.50 g/mol, XLogP of 5.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethenyl]benzoic acid is sourced from PubChem (CID 171344459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).