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

C22H19NO5S — CID 515080

IUPAC2-[4-[4-(benzylcarbamoyl)phenyl]phenyl]sulfonylacetic acid
SMILESO=C(O)CS(=O)(=O)c1ccc(-c2ccc(C(=O)NCc3ccccc3)cc2)cc1
InChIInChI=1S/C22H19NO5S/c24-21(25)15-29(27,28)20-12-10-18(11-13-20)17-6-8-19(9-7-17)22(26)23-14-16-4-2-1-3-5-16/h1-13H,14-15H2,(H,23,26)(H,24,25)
InChIKeyABSXHTJGFTULRK-UHFFFAOYSA-N
MW409.46 g/mol
LogP3.14
Rot. Bonds7

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

2-[4-[4-(benzylcarbamoyl)phenyl]phenyl]sulfonylacetic acid (PubChem CID 515080) has the molecular formula C22H19NO5S and a molecular weight of 409.46 g/mol. Its IUPAC name is 2-[4-[4-(benzylcarbamoyl)phenyl]phenyl]sulfonylacetic acid.

Molecular Properties

Compound Name2-[4-[4-(benzylcarbamoyl)phenyl]phenyl]sulfonylacetic acid
PubChem CID515080
Molecular FormulaC22H19NO5S
Molecular Weight409.46 g/mol
Exact Mass409.10
IUPAC Name2-[4-[4-(benzylcarbamoyl)phenyl]phenyl]sulfonylacetic acid
SMILESO=C(O)CS(=O)(=O)c1ccc(-c2ccc(C(=O)NCc3ccccc3)cc2)cc1
InChIInChI=1S/C22H19NO5S/c24-21(25)15-29(27,28)20-12-10-18(11-13-20)17-6-8-19(9-7-17)22(26)23-14-16-4-2-1-3-5-16/h1-13H,14-15H2,(H,23,26)(H,24,25)
InChIKeyABSXHTJGFTULRK-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

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Related Compounds

4-Cyano-N-{(3s)-3-(4-Fluorophenyl)-3-[4-(Methylsulfonyl)phenyl]propyl}benzamide
CID 16725330
Piperidine Derivative 3m
CID 14096766
4-Cyano-N-[3-(4-fluorophenyl)-3-(4-methanesulfonyl-phenyl)-propyl]-benzamide
CID 44475367
4-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 2904040
4-(1,3-Dioxoisoindol-2-yl)-2-[4-(4-propan-2-ylphenyl)phenyl]sulfonylbutanoic acid
CID 44411776
N-[3-(4-Fluorophenyl)-3-(4-methanesulfonyl-phenyl)-propyl]-4-methanesulfonyl-benzamide
CID 44475368
2-[4-[3-(o-Tolylmethylcarbamoyl)phenyl]phenyl]sulfonylacetic acid
CID 515161
2-[4-[3-[2-[[(1S)-indan-1-yl]amino]-2-oxo-ethyl]phenyl]phenyl]sulfonylacetic acid
CID 515163
N-[3,3-Bis-(4-fluorophenyl)-propyl]-4-methanesulfonyl-benzamide
CID 11976771
4-tert-butyl-N-[(4-methylsulfanylphenyl)methyl]benzamide
CID 105534625
4-methyl-N-[[4-[(p-tolylsulfonylamino)methyl]phenyl]methyl]benzamide
CID 130431452
2-methyl-N-[[4-[(p-tolylsulfonylamino)methyl]phenyl]methyl]benzamide
CID 130431519

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(benzylcarbamoyl)phenyl]phenyl]sulfonylacetic acid?
The IUPAC name of 2-[4-[4-(benzylcarbamoyl)phenyl]phenyl]sulfonylacetic acid (CID 515080) is 2-[4-[4-(benzylcarbamoyl)phenyl]phenyl]sulfonylacetic acid.
What is the SMILES notation for 2-[4-[4-(benzylcarbamoyl)phenyl]phenyl]sulfonylacetic acid?
The canonical SMILES for 2-[4-[4-(benzylcarbamoyl)phenyl]phenyl]sulfonylacetic acid is O=C(O)CS(=O)(=O)c1ccc(-c2ccc(C(=O)NCc3ccccc3)cc2)cc1.
What is the InChIKey of 2-[4-[4-(benzylcarbamoyl)phenyl]phenyl]sulfonylacetic acid?
The InChIKey is ABSXHTJGFTULRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO5S/c24-21(25)15-29(27,28)20-12-10-18(11-13-20)17-6-8-19(9-7-17)22(26)23-14-16-4-2-1-3-5-16/h1-13H,14-15H2,(H,23,26)(H,24,25).
What are the key properties of 2-[4-[4-(benzylcarbamoyl)phenyl]phenyl]sulfonylacetic acid?
2-[4-[4-(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-[4-(benzylcarbamoyl)phenyl]phenyl]sulfonylacetic acid is sourced from PubChem (CID 515080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).