4-(1,3-dioxoisoindol-2-yl)-2-[(4-phenylphenyl)sulfonylamino]butanoic acid

C24H20N2O6S — CID 18682832

IUPAC4-(1,3-dioxoisoindol-2-yl)-2-[(4-phenylphenyl)sulfonylamino]butanoic acid
SMILESO=C(O)C(CCN1C(=O)c2ccccc2C1=O)NS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H20N2O6S/c27-22-19-8-4-5-9-20(19)23(28)26(22)15-14-21(24(29)30)25-33(31,32)18-12-10-17(11-13-18)16-6-2-1-3-7-16/h1-13,21,25H,14-15H2,(H,29,30)
InChIKeyJNGKBQFAMUFLEZ-UHFFFAOYSA-N
MW464.50 g/mol
LogP2.77
Rot. Bonds8

About 4-(1,3-dioxoisoindol-2-yl)-2-[(4-phenylphenyl)sulfonylamino]butanoic acid

4-(1,3-dioxoisoindol-2-yl)-2-[(4-phenylphenyl)sulfonylamino]butanoic acid (PubChem CID 18682832) has the molecular formula C24H20N2O6S and a molecular weight of 464.50 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-2-yl)-2-[(4-phenylphenyl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name4-(1,3-dioxoisoindol-2-yl)-2-[(4-phenylphenyl)sulfonylamino]butanoic acid
PubChem CID18682832
Molecular FormulaC24H20N2O6S
Molecular Weight464.50 g/mol
Exact Mass464.10
IUPAC Name4-(1,3-dioxoisoindol-2-yl)-2-[(4-phenylphenyl)sulfonylamino]butanoic acid
SMILESO=C(O)C(CCN1C(=O)c2ccccc2C1=O)NS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H20N2O6S/c27-22-19-8-4-5-9-20(19)23(28)26(22)15-14-21(24(29)30)25-33(31,32)18-12-10-17(11-13-18)16-6-2-1-3-7-16/h1-13,21,25H,14-15H2,(H,29,30)
InChIKeyJNGKBQFAMUFLEZ-UHFFFAOYSA-N
XLogP2.77
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid
CID 54443289
4-amino-2-[(4-phenylphenyl)sulfonylamino]butanoic acid
CID 58279902
(2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-(3-oxo-1H-isoindol-2-yl)pentanoic acid
CID 59879552
(2S)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]-5-(propylamino)pentanoic acid
CID 127044139
(2S)-2-(benzenesulfonamido)-5-(methylamino)-5-oxopentanoic acid
CID 131860438
2-[(3R)-3-methyl-4-oxopentyl]isoindole-1,3-dione
CID 821234
2-(1,3-dioxoisoindol-2-yl)ethyl 2-(benzenesulfonamido)-3-methylbutanoate
CID 4650761
3-(1,3-dioxoisoindol-2-yl)-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
CID 8752768
(2R)-5-(1,3-dioxoisoindol-2-yl)-N-hydroxy-2-[[4-(4-methylpiperazin-1-yl)phenyl]sulfonylamino]pentanamide
CID 10229563
(2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-4-(1-hydroxy-3-oxo-5,10-dihydroimidazo[1,5-b]isoquinolin-2-yl)butanoic acid
CID 90811637
(2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
CID 54264937
(2R)-3-methyl-2-[[4-(4-phenylphenyl)phenyl]sulfonylamino]butanoic acid
CID 71347191

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxoisoindol-2-yl)-2-[(4-phenylphenyl)sulfonylamino]butanoic acid?
The IUPAC name of 4-(1,3-dioxoisoindol-2-yl)-2-[(4-phenylphenyl)sulfonylamino]butanoic acid (CID 18682832) is 4-(1,3-dioxoisoindol-2-yl)-2-[(4-phenylphenyl)sulfonylamino]butanoic acid.
What is the SMILES notation for 4-(1,3-dioxoisoindol-2-yl)-2-[(4-phenylphenyl)sulfonylamino]butanoic acid?
The canonical SMILES for 4-(1,3-dioxoisoindol-2-yl)-2-[(4-phenylphenyl)sulfonylamino]butanoic acid is O=C(O)C(CCN1C(=O)c2ccccc2C1=O)NS(=O)(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 4-(1,3-dioxoisoindol-2-yl)-2-[(4-phenylphenyl)sulfonylamino]butanoic acid?
The InChIKey is JNGKBQFAMUFLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O6S/c27-22-19-8-4-5-9-20(19)23(28)26(22)15-14-21(24(29)30)25-33(31,32)18-12-10-17(11-13-18)16-6-2-1-3-7-16/h1-13,21,25H,14-15H2,(H,29,30).
What are the key properties of 4-(1,3-dioxoisoindol-2-yl)-2-[(4-phenylphenyl)sulfonylamino]butanoic acid?
4-(1,3-dioxoisoindol-2-yl)-2-[(4-phenylphenyl)sulfonylamino]butanoic acid has a molecular weight of 464.50 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxoisoindol-2-yl)-2-[(4-phenylphenyl)sulfonylamino]butanoic acid is sourced from PubChem (CID 18682832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).