[2-(4-methylsulfonylanilino)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate

C25H20N2O7S — CID 55468463

IUPAC[2-(4-methylsulfonylanilino)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
SMILESCS(=O)(=O)c1ccc(NC(=O)COC(=O)c2cccc(CN3C(=O)c4ccccc4C3=O)c2)cc1
InChIInChI=1S/C25H20N2O7S/c1-35(32,33)19-11-9-18(10-12-19)26-22(28)15-34-25(31)17-6-4-5-16(13-17)14-27-23(29)20-7-2-3-8-21(20)24(27)30/h2-13H,14-15H2,1H3,(H,26,28)
InChIKeyOWHJHWKTJLMQED-UHFFFAOYSA-N
MW492.51 g/mol
LogP2.68
Rot. Bonds7

About [2-(4-methylsulfonylanilino)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate

[2-(4-methylsulfonylanilino)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate (PubChem CID 55468463) has the molecular formula C25H20N2O7S and a molecular weight of 492.51 g/mol. Its IUPAC name is [2-(4-methylsulfonylanilino)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate.

Molecular Properties

Compound Name[2-(4-methylsulfonylanilino)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
PubChem CID55468463
Molecular FormulaC25H20N2O7S
Molecular Weight492.51 g/mol
Exact Mass492.10
IUPAC Name[2-(4-methylsulfonylanilino)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
SMILESCS(=O)(=O)c1ccc(NC(=O)COC(=O)c2cccc(CN3C(=O)c4ccccc4C3=O)c2)cc1
InChIInChI=1S/C25H20N2O7S/c1-35(32,33)19-11-9-18(10-12-19)26-22(28)15-34-25(31)17-6-4-5-16(13-17)14-27-23(29)20-7-2-3-8-21(20)24(27)30/h2-13H,14-15H2,1H3,(H,26,28)
InChIKeyOWHJHWKTJLMQED-UHFFFAOYSA-N
XLogP2.68
TPSA126.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.51
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-methylsulfonylanilino)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 55465190
[2-(tert-butylamino)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 2682335
[2-(4-acetamidoanilino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 31280759
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 7563108
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 2682298
[2-(dimethylamino)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 2114986
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 7550596
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 55328105
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 55393518
[2-oxo-2-(4-phenoxyanilino)ethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 44637901
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 3912958
[2-(2-cyanoethylamino)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 46796275

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylsulfonylanilino)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate?
The IUPAC name of [2-(4-methylsulfonylanilino)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate (CID 55468463) is [2-(4-methylsulfonylanilino)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate.
What is the SMILES notation for [2-(4-methylsulfonylanilino)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate?
The canonical SMILES for [2-(4-methylsulfonylanilino)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate is CS(=O)(=O)c1ccc(NC(=O)COC(=O)c2cccc(CN3C(=O)c4ccccc4C3=O)c2)cc1.
What is the InChIKey of [2-(4-methylsulfonylanilino)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate?
The InChIKey is OWHJHWKTJLMQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O7S/c1-35(32,33)19-11-9-18(10-12-19)26-22(28)15-34-25(31)17-6-4-5-16(13-17)14-27-23(29)20-7-2-3-8-21(20)24(27)30/h2-13H,14-15H2,1H3,(H,26,28).
What are the key properties of [2-(4-methylsulfonylanilino)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate?
[2-(4-methylsulfonylanilino)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate has a molecular weight of 492.51 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylsulfonylanilino)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate is sourced from PubChem (CID 55468463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).