[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate

C23H25N3O7S — CID 42985535

IUPAC[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2ccc(N3C(=O)CCC3=O)cc2)c1
InChIInChI=1S/C23H25N3O7S/c1-3-25(4-2)34(31,32)19-7-5-6-17(14-19)24-20(27)15-33-23(30)16-8-10-18(11-9-16)26-21(28)12-13-22(26)29/h5-11,14H,3-4,12-13,15H2,1-2H3,(H,24,27)
InChIKeyXJFIGGDQNVYADC-UHFFFAOYSA-N
MW487.53 g/mol
LogP2.17
Rot. Bonds9

About [2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate

[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate (PubChem CID 42985535) has the molecular formula C23H25N3O7S and a molecular weight of 487.53 g/mol. Its IUPAC name is [2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
PubChem CID42985535
Molecular FormulaC23H25N3O7S
Molecular Weight487.53 g/mol
Exact Mass487.14
IUPAC Name[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2ccc(N3C(=O)CCC3=O)cc2)c1
InChIInChI=1S/C23H25N3O7S/c1-3-25(4-2)34(31,32)19-7-5-6-17(14-19)24-20(27)15-33-23(30)16-8-10-18(11-9-16)26-21(28)12-13-22(26)29/h5-11,14H,3-4,12-13,15H2,1-2H3,(H,24,27)
InChIKeyXJFIGGDQNVYADC-UHFFFAOYSA-N
XLogP2.17
TPSA130.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 52.17
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-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-hydroxybenzoate
CID 7777321
[2-(3-ethylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204046
[2-(3-methylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204319
[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-(cyclopropanecarbonylamino)benzoate
CID 42985627
[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536329
(2-anilino-2-oxoethyl) 4-(diethylsulfamoyl)benzoate
CID 2557673
[2-(3,4-difluoroanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204329
[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] butanoate
CID 7796929
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204057
[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 7950215
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 55377310
[2-(4-acetamidoanilino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 55314654

Frequently Asked Questions

What is the IUPAC name of [2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The IUPAC name of [2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate (CID 42985535) is [2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate is CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2ccc(N3C(=O)CCC3=O)cc2)c1.
What is the InChIKey of [2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The InChIKey is XJFIGGDQNVYADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O7S/c1-3-25(4-2)34(31,32)19-7-5-6-17(14-19)24-20(27)15-33-23(30)16-8-10-18(11-9-16)26-21(28)12-13-22(26)29/h5-11,14H,3-4,12-13,15H2,1-2H3,(H,24,27).
What are the key properties of [2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate has a molecular weight of 487.53 g/mol, XLogP of 2.17, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 42985535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).