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

C21H17NO5S — CID 515151

IUPAC2-[4-[3-(phenylcarbamoyl)phenyl]phenyl]sulfonylacetic acid
SMILESO=C(O)CS(=O)(=O)c1ccc(-c2cccc(C(=O)Nc3ccccc3)c2)cc1
InChIInChI=1S/C21H17NO5S/c23-20(24)14-28(26,27)19-11-9-15(10-12-19)16-5-4-6-17(13-16)21(25)22-18-7-2-1-3-8-18/h1-13H,14H2,(H,22,25)(H,23,24)
InChIKeyRUEQIEWECZLBEN-UHFFFAOYSA-N
MW395.44 g/mol
LogP3.46
Rot. Bonds6

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

2-[4-[3-(phenylcarbamoyl)phenyl]phenyl]sulfonylacetic acid (PubChem CID 515151) has the molecular formula C21H17NO5S and a molecular weight of 395.44 g/mol. Its IUPAC name is 2-[4-[3-(phenylcarbamoyl)phenyl]phenyl]sulfonylacetic acid.

Molecular Properties

Compound Name2-[4-[3-(phenylcarbamoyl)phenyl]phenyl]sulfonylacetic acid
PubChem CID515151
Molecular FormulaC21H17NO5S
Molecular Weight395.44 g/mol
Exact Mass395.08
IUPAC Name2-[4-[3-(phenylcarbamoyl)phenyl]phenyl]sulfonylacetic acid
SMILESO=C(O)CS(=O)(=O)c1ccc(-c2cccc(C(=O)Nc3ccccc3)c2)cc1
InChIInChI=1S/C21H17NO5S/c23-20(24)14-28(26,27)19-11-9-15(10-12-19)16-5-4-6-17(13-16)21(25)22-18-7-2-1-3-8-18/h1-13H,14H2,(H,22,25)(H,23,24)
InChIKeyRUEQIEWECZLBEN-UHFFFAOYSA-N
XLogP3.46
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(phenylcarbamoyl)phenyl]phenyl]sulfonylacetic acid?
The IUPAC name of 2-[4-[3-(phenylcarbamoyl)phenyl]phenyl]sulfonylacetic acid (CID 515151) is 2-[4-[3-(phenylcarbamoyl)phenyl]phenyl]sulfonylacetic acid.
What is the SMILES notation for 2-[4-[3-(phenylcarbamoyl)phenyl]phenyl]sulfonylacetic acid?
The canonical SMILES for 2-[4-[3-(phenylcarbamoyl)phenyl]phenyl]sulfonylacetic acid is O=C(O)CS(=O)(=O)c1ccc(-c2cccc(C(=O)Nc3ccccc3)c2)cc1.
What is the InChIKey of 2-[4-[3-(phenylcarbamoyl)phenyl]phenyl]sulfonylacetic acid?
The InChIKey is RUEQIEWECZLBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO5S/c23-20(24)14-28(26,27)19-11-9-15(10-12-19)16-5-4-6-17(13-16)21(25)22-18-7-2-1-3-8-18/h1-13H,14H2,(H,22,25)(H,23,24).
What are the key properties of 2-[4-[3-(phenylcarbamoyl)phenyl]phenyl]sulfonylacetic acid?
2-[4-[3-(phenylcarbamoyl)phenyl]phenyl]sulfonylacetic acid has a molecular weight of 395.44 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(phenylcarbamoyl)phenyl]phenyl]sulfonylacetic acid is sourced from PubChem (CID 515151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).