2-[4-[3-(2-anilino-2-oxoethyl)phenyl]phenyl]sulfonylacetic acid

C22H19NO5S — CID 515155

IUPAC2-[4-[3-(2-anilino-2-oxoethyl)phenyl]phenyl]sulfonylacetic acid
SMILESO=C(O)CS(=O)(=O)c1ccc(-c2cccc(CC(=O)Nc3ccccc3)c2)cc1
InChIInChI=1S/C22H19NO5S/c24-21(23-19-7-2-1-3-8-19)14-16-5-4-6-18(13-16)17-9-11-20(12-10-17)29(27,28)15-22(25)26/h1-13H,14-15H2,(H,23,24)(H,25,26)
InChIKeyPTPAVGJDAIPHMA-UHFFFAOYSA-N
MW409.46 g/mol
LogP3.39
Rot. Bonds7

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

2-[4-[3-(2-anilino-2-oxoethyl)phenyl]phenyl]sulfonylacetic acid (PubChem CID 515155) has the molecular formula C22H19NO5S and a molecular weight of 409.46 g/mol. Its IUPAC name is 2-[4-[3-(2-anilino-2-oxoethyl)phenyl]phenyl]sulfonylacetic acid.

Molecular Properties

Compound Name2-[4-[3-(2-anilino-2-oxoethyl)phenyl]phenyl]sulfonylacetic acid
PubChem CID515155
Molecular FormulaC22H19NO5S
Molecular Weight409.46 g/mol
Exact Mass409.10
IUPAC Name2-[4-[3-(2-anilino-2-oxoethyl)phenyl]phenyl]sulfonylacetic acid
SMILESO=C(O)CS(=O)(=O)c1ccc(-c2cccc(CC(=O)Nc3ccccc3)c2)cc1
InChIInChI=1S/C22H19NO5S/c24-21(23-19-7-2-1-3-8-19)14-16-5-4-6-18(13-16)17-9-11-20(12-10-17)29(27,28)15-22(25)26/h1-13H,14-15H2,(H,23,24)(H,25,26)
InChIKeyPTPAVGJDAIPHMA-UHFFFAOYSA-N
XLogP3.39
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 ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2-anilino-2-oxoethyl)phenyl]phenyl]sulfonylacetic acid?
The IUPAC name of 2-[4-[3-(2-anilino-2-oxoethyl)phenyl]phenyl]sulfonylacetic acid (CID 515155) is 2-[4-[3-(2-anilino-2-oxoethyl)phenyl]phenyl]sulfonylacetic acid.
What is the SMILES notation for 2-[4-[3-(2-anilino-2-oxoethyl)phenyl]phenyl]sulfonylacetic acid?
The canonical SMILES for 2-[4-[3-(2-anilino-2-oxoethyl)phenyl]phenyl]sulfonylacetic acid is O=C(O)CS(=O)(=O)c1ccc(-c2cccc(CC(=O)Nc3ccccc3)c2)cc1.
What is the InChIKey of 2-[4-[3-(2-anilino-2-oxoethyl)phenyl]phenyl]sulfonylacetic acid?
The InChIKey is PTPAVGJDAIPHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO5S/c24-21(23-19-7-2-1-3-8-19)14-16-5-4-6-18(13-16)17-9-11-20(12-10-17)29(27,28)15-22(25)26/h1-13H,14-15H2,(H,23,24)(H,25,26).
What are the key properties of 2-[4-[3-(2-anilino-2-oxoethyl)phenyl]phenyl]sulfonylacetic acid?
2-[4-[3-(2-anilino-2-oxoethyl)phenyl]phenyl]sulfonylacetic acid has a molecular weight of 409.46 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2-anilino-2-oxoethyl)phenyl]phenyl]sulfonylacetic acid is sourced from PubChem (CID 515155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).