4-oxo-4-[3-[(2-phenylphenyl)sulfonylamino]phenyl]butanoic acid

C22H19NO5S — CID 166231797

IUPAC4-oxo-4-[3-[(2-phenylphenyl)sulfonylamino]phenyl]butanoic acid
SMILESO=C(O)CCC(=O)c1cccc(NS(=O)(=O)c2ccccc2-c2ccccc2)c1
InChIInChI=1S/C22H19NO5S/c24-20(13-14-22(25)26)17-9-6-10-18(15-17)23-29(27,28)21-12-5-4-11-19(21)16-7-2-1-3-8-16/h1-12,15,23H,13-14H2,(H,25,26)
InChIKeyAAOZHFPSOFWTME-UHFFFAOYSA-N
MW409.46 g/mol
LogP4.20
Rot. Bonds8

About 4-oxo-4-[3-[(2-phenylphenyl)sulfonylamino]phenyl]butanoic acid

4-oxo-4-[3-[(2-phenylphenyl)sulfonylamino]phenyl]butanoic acid (PubChem CID 166231797) has the molecular formula C22H19NO5S and a molecular weight of 409.46 g/mol. Its IUPAC name is 4-oxo-4-[3-[(2-phenylphenyl)sulfonylamino]phenyl]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[3-[(2-phenylphenyl)sulfonylamino]phenyl]butanoic acid
PubChem CID166231797
Molecular FormulaC22H19NO5S
Molecular Weight409.46 g/mol
Exact Mass409.10
IUPAC Name4-oxo-4-[3-[(2-phenylphenyl)sulfonylamino]phenyl]butanoic acid
SMILESO=C(O)CCC(=O)c1cccc(NS(=O)(=O)c2ccccc2-c2ccccc2)c1
InChIInChI=1S/C22H19NO5S/c24-20(13-14-22(25)26)17-9-6-10-18(15-17)23-29(27,28)21-12-5-4-11-19(21)16-7-2-1-3-8-16/h1-12,15,23H,13-14H2,(H,25,26)
InChIKeyAAOZHFPSOFWTME-UHFFFAOYSA-N
XLogP4.20
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-phenylphenyl)sulfonylamino]benzoic acid
CID 52565138
4-[3-[(4-ethoxycarbonylphenyl)sulfonylamino]phenyl]-4-oxobutanoic acid
CID 71859116
3-[[2-(trifluoromethyl)phenyl]sulfonylamino]benzoic acid
CID 5088843
3-[[3-(benzenesulfonamido)benzoyl]-propan-2-ylamino]propanoic acid
CID 119206826
(2-phenylphenyl)sulfonylcarbamic acid
CID 23312596
3-[(2-methylphenyl)sulfonylamino]benzamide
CID 63000187
4-[3-[(4-methoxypiperidin-1-yl)sulfonylamino]phenyl]-4-oxobutanoic acid
CID 138032170
2-[3-[(2-hydroxyphenyl)sulfonylamino]phenyl]acetic acid
CID 23061993
1-[(3,5-dichlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfonylamino]phenyl]urea
CID 71140307
4-[3-[(2,4-dichlorophenyl)sulfonylamino]phenyl]-2,4-dioxobutanoic acid
CID 510781
3-[[2-carboxyethyl(methyl)sulfamoyl]amino]benzoic acid
CID 84760738
N-(2-hydroxyethyl)-2-phenylbenzenesulfonamide
CID 154485495

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[3-[(2-phenylphenyl)sulfonylamino]phenyl]butanoic acid?
The IUPAC name of 4-oxo-4-[3-[(2-phenylphenyl)sulfonylamino]phenyl]butanoic acid (CID 166231797) is 4-oxo-4-[3-[(2-phenylphenyl)sulfonylamino]phenyl]butanoic acid.
What is the SMILES notation for 4-oxo-4-[3-[(2-phenylphenyl)sulfonylamino]phenyl]butanoic acid?
The canonical SMILES for 4-oxo-4-[3-[(2-phenylphenyl)sulfonylamino]phenyl]butanoic acid is O=C(O)CCC(=O)c1cccc(NS(=O)(=O)c2ccccc2-c2ccccc2)c1.
What is the InChIKey of 4-oxo-4-[3-[(2-phenylphenyl)sulfonylamino]phenyl]butanoic acid?
The InChIKey is AAOZHFPSOFWTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO5S/c24-20(13-14-22(25)26)17-9-6-10-18(15-17)23-29(27,28)21-12-5-4-11-19(21)16-7-2-1-3-8-16/h1-12,15,23H,13-14H2,(H,25,26).
What are the key properties of 4-oxo-4-[3-[(2-phenylphenyl)sulfonylamino]phenyl]butanoic acid?
4-oxo-4-[3-[(2-phenylphenyl)sulfonylamino]phenyl]butanoic acid has a molecular weight of 409.46 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[3-[(2-phenylphenyl)sulfonylamino]phenyl]butanoic acid is sourced from PubChem (CID 166231797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).