[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate

C22H21N3O8S — CID 55379667

IUPAC[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)C(=O)N(C)C3=O)cc1S(=O)(=O)NC1CC1
InChIInChI=1S/C22H21N3O8S/c1-25-20(27)15-7-6-14(10-16(15)21(25)28)23-19(26)11-33-22(29)12-3-8-17(32-2)18(9-12)34(30,31)24-13-4-5-13/h3,6-10,13,24H,4-5,11H2,1-2H3,(H,23,26)
InChIKeyXVLVFJLYZBZUIH-UHFFFAOYSA-N
MW487.49 g/mol
LogP1.16
Rot. Bonds8

About [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate

[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate (PubChem CID 55379667) has the molecular formula C22H21N3O8S and a molecular weight of 487.49 g/mol. Its IUPAC name is [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate.

Molecular Properties

Compound Name[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
PubChem CID55379667
Molecular FormulaC22H21N3O8S
Molecular Weight487.49 g/mol
Exact Mass487.10
IUPAC Name[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)C(=O)N(C)C3=O)cc1S(=O)(=O)NC1CC1
InChIInChI=1S/C22H21N3O8S/c1-25-20(27)15-7-6-14(10-16(15)21(25)28)23-19(26)11-33-22(29)12-3-8-17(32-2)18(9-12)34(30,31)24-13-4-5-13/h3,6-10,13,24H,4-5,11H2,1-2H3,(H,23,26)
InChIKeyXVLVFJLYZBZUIH-UHFFFAOYSA-N
XLogP1.16
TPSA148.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.49
LogP ≤ 51.16
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] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate
CID 55378904
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 55378773
[2-(2,6-dimethylanilino)-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 27702678
[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-oxo-2-(propylamino)ethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 7519308
2-methylprop-2-enyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 9380316
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 16560992
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 32744629
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 7519331
[2-(1-adamantyl)-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 27702712
ethyl 3-[[3-(cyclopropylsulfamoyl)-4-methoxybenzoyl]amino]benzoate
CID 9228353

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate?
The IUPAC name of [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate (CID 55379667) is [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate.
What is the SMILES notation for [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate?
The canonical SMILES for [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate is COc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)C(=O)N(C)C3=O)cc1S(=O)(=O)NC1CC1.
What is the InChIKey of [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate?
The InChIKey is XVLVFJLYZBZUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O8S/c1-25-20(27)15-7-6-14(10-16(15)21(25)28)23-19(26)11-33-22(29)12-3-8-17(32-2)18(9-12)34(30,31)24-13-4-5-13/h3,6-10,13,24H,4-5,11H2,1-2H3,(H,23,26).
What are the key properties of [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate?
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate has a molecular weight of 487.49 g/mol, XLogP of 1.16, 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] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate is sourced from PubChem (CID 55379667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).