2-[4-[3-(benzylcarbamoyl)phenyl]phenyl]sulfonylacetic acid

C22H19NO5S — CID 515152

IUPAC2-[4-[3-(benzylcarbamoyl)phenyl]phenyl]sulfonylacetic acid
SMILESO=C(O)CS(=O)(=O)c1ccc(-c2cccc(C(=O)NCc3ccccc3)c2)cc1
InChIInChI=1S/C22H19NO5S/c24-21(25)15-29(27,28)20-11-9-17(10-12-20)18-7-4-8-19(13-18)22(26)23-14-16-5-2-1-3-6-16/h1-13H,14-15H2,(H,23,26)(H,24,25)
InChIKeyZYTZNZMCXIQUIG-UHFFFAOYSA-N
MW409.46 g/mol
LogP3.14
Rot. Bonds7

About 2-[4-[3-(benzylcarbamoyl)phenyl]phenyl]sulfonylacetic acid

2-[4-[3-(benzylcarbamoyl)phenyl]phenyl]sulfonylacetic acid (PubChem CID 515152) has the molecular formula C22H19NO5S and a molecular weight of 409.46 g/mol. Its IUPAC name is 2-[4-[3-(benzylcarbamoyl)phenyl]phenyl]sulfonylacetic acid.

Molecular Properties

Compound Name2-[4-[3-(benzylcarbamoyl)phenyl]phenyl]sulfonylacetic acid
PubChem CID515152
Molecular FormulaC22H19NO5S
Molecular Weight409.46 g/mol
Exact Mass409.10
IUPAC Name2-[4-[3-(benzylcarbamoyl)phenyl]phenyl]sulfonylacetic acid
SMILESO=C(O)CS(=O)(=O)c1ccc(-c2cccc(C(=O)NCc3ccccc3)c2)cc1
InChIInChI=1S/C22H19NO5S/c24-21(25)15-29(27,28)20-11-9-17(10-12-20)18-7-4-8-19(13-18)22(26)23-14-16-5-2-1-3-6-16/h1-13H,14-15H2,(H,23,26)(H,24,25)
InChIKeyZYTZNZMCXIQUIG-UHFFFAOYSA-N
XLogP3.14
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[3-(benzylcarbamoyl)phenyl]phenyl]sulfonylacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(benzylcarbamoyl)phenyl]phenyl]sulfonylacetic acid?
The IUPAC name of 2-[4-[3-(benzylcarbamoyl)phenyl]phenyl]sulfonylacetic acid (CID 515152) is 2-[4-[3-(benzylcarbamoyl)phenyl]phenyl]sulfonylacetic acid.
What is the SMILES notation for 2-[4-[3-(benzylcarbamoyl)phenyl]phenyl]sulfonylacetic acid?
The canonical SMILES for 2-[4-[3-(benzylcarbamoyl)phenyl]phenyl]sulfonylacetic acid is O=C(O)CS(=O)(=O)c1ccc(-c2cccc(C(=O)NCc3ccccc3)c2)cc1.
What is the InChIKey of 2-[4-[3-(benzylcarbamoyl)phenyl]phenyl]sulfonylacetic acid?
The InChIKey is ZYTZNZMCXIQUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO5S/c24-21(25)15-29(27,28)20-11-9-17(10-12-20)18-7-4-8-19(13-18)22(26)23-14-16-5-2-1-3-6-16/h1-13H,14-15H2,(H,23,26)(H,24,25).
What are the key properties of 2-[4-[3-(benzylcarbamoyl)phenyl]phenyl]sulfonylacetic acid?
2-[4-[3-(benzylcarbamoyl)phenyl]phenyl]sulfonylacetic acid has a molecular weight of 409.46 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(benzylcarbamoyl)phenyl]phenyl]sulfonylacetic acid is sourced from PubChem (CID 515152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).