[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate

C22H21N3O7S — CID 2338124

IUPAC[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESO=C(COC(=O)CN1C(=O)c2ccccc2C1=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C22H21N3O7S/c26-19(23-15-7-9-16(10-8-15)33(30,31)24-11-3-4-12-24)14-32-20(27)13-25-21(28)17-5-1-2-6-18(17)22(25)29/h1-2,5-10H,3-4,11-14H2,(H,23,26)
InChIKeyJNADYCILFUQYCA-UHFFFAOYSA-N
MW471.49 g/mol
LogP1.25
Rot. Bonds7

About [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate

[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate (PubChem CID 2338124) has the molecular formula C22H21N3O7S and a molecular weight of 471.49 g/mol. Its IUPAC name is [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
PubChem CID2338124
Molecular FormulaC22H21N3O7S
Molecular Weight471.49 g/mol
Exact Mass471.11
IUPAC Name[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESO=C(COC(=O)CN1C(=O)c2ccccc2C1=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C22H21N3O7S/c26-19(23-15-7-9-16(10-8-15)33(30,31)24-11-3-4-12-24)14-32-20(27)13-25-21(28)17-5-1-2-6-18(17)22(25)29/h1-2,5-10H,3-4,11-14H2,(H,23,26)
InChIKeyJNADYCILFUQYCA-UHFFFAOYSA-N
XLogP1.25
TPSA130.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 51.25
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-(2-methoxyethyl)-N-[4-(morpholin-4-ylsulfonyl)phenyl]-3-oxoisoindoline-4-carboxamide
CID 6619553
[2-Oxo-2-(4-sulfamoylanilino)ethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 4121579
N-{4-[(diethylamino)sulfonyl]phenyl}-2-(2-methoxyethyl)-3-oxoisoindoline-4-carboxamide
CID 3235931
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-methoxyethyl)-3-oxoisoindoline-4-carboxamide
CID 3237334
2-(2-methoxyethyl)-3-oxo-N-[4-(piperidin-1-ylsulfonyl)phenyl]isoindoline-4-carboxamide
CID 3245754
2-[4-(Morpholin-4-ylsulfonyl)phenyl]benzo[c]azolidine-1,3-dione
CID 969454
4-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-N-isopropyl-benzenesulfonamide
CID 815028
[2-[4-(Diethylsulfamoyl)anilino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 2371101
[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 2483673
2-(1,3-Dioxoisoindol-2-yl)ethyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 2571578
1-oxo-1-[(4-sulfamoylphenyl)amino]butan-2-yl (2,3-dioxo-2,3-dihydro-1H-indol-1-yl)acetate
CID 2893334
3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-{4-[(4-methyl-1-piperidinyl)sulfonyl]phenyl}propanamide
CID 2937288

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate (CID 2338124) is [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate is O=C(COC(=O)CN1C(=O)c2ccccc2C1=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is JNADYCILFUQYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O7S/c26-19(23-15-7-9-16(10-8-15)33(30,31)24-11-3-4-12-24)14-32-20(27)13-25-21(28)17-5-1-2-6-18(17)22(25)29/h1-2,5-10H,3-4,11-14H2,(H,23,26).
What are the key properties of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate?
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 471.49 g/mol, XLogP of 1.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 2338124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).