[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate

C20H18N2O7S — CID 55393518

IUPAC[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
SMILESCN1C(=O)c2ccc(NC(=O)COC(=O)c3cccc(CS(C)(=O)=O)c3)cc2C1=O
InChIInChI=1S/C20H18N2O7S/c1-22-18(24)15-7-6-14(9-16(15)19(22)25)21-17(23)10-29-20(26)13-5-3-4-12(8-13)11-30(2,27)28/h3-9H,10-11H2,1-2H3,(H,21,23)
InChIKeyLYRJTWNNPQGXTC-UHFFFAOYSA-N
MW430.44 g/mol
LogP1.25
Rot. Bonds6

About [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate

[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate (PubChem CID 55393518) has the molecular formula C20H18N2O7S and a molecular weight of 430.44 g/mol. Its IUPAC name is [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate.

Molecular Properties

Compound Name[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
PubChem CID55393518
Molecular FormulaC20H18N2O7S
Molecular Weight430.44 g/mol
Exact Mass430.08
IUPAC Name[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
SMILESCN1C(=O)c2ccc(NC(=O)COC(=O)c3cccc(CS(C)(=O)=O)c3)cc2C1=O
InChIInChI=1S/C20H18N2O7S/c1-22-18(24)15-7-6-14(9-16(15)19(22)25)21-17(23)10-29-20(26)13-5-3-4-12(8-13)11-30(2,27)28/h3-9H,10-11H2,1-2H3,(H,21,23)
InChIKeyLYRJTWNNPQGXTC-UHFFFAOYSA-N
XLogP1.25
TPSA126.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
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-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 55378773
[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] 4-chloro-3-methylsulfonylbenzoate
CID 55378858
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 55385384
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 32744629
[2-(4-methylsulfonylanilino)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 55468463
[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-methoxy-3-(propan-2-ylsulfamoyl)benzoate
CID 55378904
(2-benzamido-2-oxoethyl) 3-(methylsulfonylmethyl)benzoate
CID 8836877
[2-(2-methylpropylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836765
[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] 5-methylthiophene-2-carboxylate
CID 32684656

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate?
The IUPAC name of [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate (CID 55393518) is [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate.
What is the SMILES notation for [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate?
The canonical SMILES for [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate is CN1C(=O)c2ccc(NC(=O)COC(=O)c3cccc(CS(C)(=O)=O)c3)cc2C1=O.
What is the InChIKey of [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate?
The InChIKey is LYRJTWNNPQGXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O7S/c1-22-18(24)15-7-6-14(9-16(15)19(22)25)21-17(23)10-29-20(26)13-5-3-4-12(8-13)11-30(2,27)28/h3-9H,10-11H2,1-2H3,(H,21,23).
What are the key properties of [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate?
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate has a molecular weight of 430.44 g/mol, XLogP of 1.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate is sourced from PubChem (CID 55393518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).