[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate

C21H21N3O7S — CID 4250931

IUPAC[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCC(C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H21N3O7S/c1-13(24-19(26)16-9-4-5-10-17(16)20(24)27)21(28)31-12-18(25)22-14-7-6-8-15(11-14)32(29,30)23(2)3/h4-11,13H,12H2,1-3H3,(H,22,25)
InChIKeyDHJHXGOGSGMZEX-UHFFFAOYSA-N
MW459.48 g/mol
LogP1.10
Rot. Bonds7

About [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate

[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 4250931) has the molecular formula C21H21N3O7S and a molecular weight of 459.48 g/mol. Its IUPAC name is [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID4250931
Molecular FormulaC21H21N3O7S
Molecular Weight459.48 g/mol
Exact Mass459.11
IUPAC Name[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCC(C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H21N3O7S/c1-13(24-19(26)16-9-4-5-10-17(16)20(24)27)21(28)31-12-18(25)22-14-7-6-8-15(11-14)32(29,30)23(2)3/h4-11,13H,12H2,1-3H3,(H,22,25)
InChIKeyDHJHXGOGSGMZEX-UHFFFAOYSA-N
XLogP1.10
TPSA130.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 51.10
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-Oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 2338124
[2-[4-(Diethylsulfamoyl)anilino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 2371101
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
2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-methyl-N-[4-(morpholin-4-ylsulfonyl)phenyl]butanamide
CID 2937874

Frequently Asked Questions

What is the IUPAC name of [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate (CID 4250931) is [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate is CC(C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is DHJHXGOGSGMZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O7S/c1-13(24-19(26)16-9-4-5-10-17(16)20(24)27)21(28)31-12-18(25)22-14-7-6-8-15(11-14)32(29,30)23(2)3/h4-11,13H,12H2,1-3H3,(H,22,25).
What are the key properties of [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate?
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 459.48 g/mol, XLogP of 1.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 4250931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).