[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate

C22H23N3O8S — CID 55378904

IUPAC[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)C(=O)N(C)C3=O)cc1S(=O)(=O)NC(C)C
InChIInChI=1S/C22H23N3O8S/c1-12(2)24-34(30,31)18-9-13(5-8-17(18)32-4)22(29)33-11-19(26)23-14-6-7-15-16(10-14)21(28)25(3)20(15)27/h5-10,12,24H,11H2,1-4H3,(H,23,26)
InChIKeyVTEDURDESYVGAI-UHFFFAOYSA-N
MW489.51 g/mol
LogP1.40
Rot. Bonds8

About [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate

[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate (PubChem CID 55378904) has the molecular formula C22H23N3O8S and a molecular weight of 489.51 g/mol. Its IUPAC name is [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate
PubChem CID55378904
Molecular FormulaC22H23N3O8S
Molecular Weight489.51 g/mol
Exact Mass489.12
IUPAC Name[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)C(=O)N(C)C3=O)cc1S(=O)(=O)NC(C)C
InChIInChI=1S/C22H23N3O8S/c1-12(2)24-34(30,31)18-9-13(5-8-17(18)32-4)22(29)33-11-19(26)23-14-6-7-15-16(10-14)21(28)25(3)20(15)27/h5-10,12,24H,11H2,1-4H3,(H,23,26)
InChIKeyVTEDURDESYVGAI-UHFFFAOYSA-N
XLogP1.40
TPSA148.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.51
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 55379667
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 55378773
[2-oxo-2-(4-phenoxyanilino)ethyl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate
CID 42984956
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 32690095
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 4-chloro-3-methylsulfonylbenzoate
CID 55378858
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 32744629
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 4,5-dimethoxy-2-(2-methylpropanoylamino)benzoate
CID 55378555
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 55393518
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 46793259
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 42964549
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 55377310
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 55385384

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate?
The IUPAC name of [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate (CID 55378904) is [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate.
What is the SMILES notation for [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate?
The canonical SMILES for [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate is COc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)C(=O)N(C)C3=O)cc1S(=O)(=O)NC(C)C.
What is the InChIKey of [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate?
The InChIKey is VTEDURDESYVGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O8S/c1-12(2)24-34(30,31)18-9-13(5-8-17(18)32-4)22(29)33-11-19(26)23-14-6-7-15-16(10-14)21(28)25(3)20(15)27/h5-10,12,24H,11H2,1-4H3,(H,23,26).
What are the key properties of [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate?
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate has a molecular weight of 489.51 g/mol, XLogP of 1.40, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate is sourced from PubChem (CID 55378904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).