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

C22H23N3O7S — CID 55377310

IUPAC[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)C(=O)N(C)C3=O)c1
InChIInChI=1S/C22H23N3O7S/c1-4-25(5-2)33(30,31)16-8-6-7-14(11-16)22(29)32-13-19(26)23-15-9-10-17-18(12-15)21(28)24(3)20(17)27/h6-12H,4-5,13H2,1-3H3,(H,23,26)
InChIKeyGIIHRJZVAYGGGF-UHFFFAOYSA-N
MW473.51 g/mol
LogP1.74
Rot. Bonds8

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

[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate (PubChem CID 55377310) has the molecular formula C22H23N3O7S and a molecular weight of 473.51 g/mol. Its IUPAC name is [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
PubChem CID55377310
Molecular FormulaC22H23N3O7S
Molecular Weight473.51 g/mol
Exact Mass473.13
IUPAC Name[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)C(=O)N(C)C3=O)c1
InChIInChI=1S/C22H23N3O7S/c1-4-25(5-2)33(30,31)16-8-6-7-14(11-16)22(29)32-13-19(26)23-15-9-10-17-18(12-15)21(28)24(3)20(17)27/h6-12H,4-5,13H2,1-3H3,(H,23,26)
InChIKeyGIIHRJZVAYGGGF-UHFFFAOYSA-N
XLogP1.74
TPSA130.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 51.74
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-(methylsulfonylmethyl)benzoate
CID 55393518
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 2505971
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 32690095
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 2689622
[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536329
[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-hydroxybenzoate
CID 7777321
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 46793259
[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-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 42985535
[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-(cyclopropanecarbonylamino)benzoate
CID 42985627

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate?
The IUPAC name of [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate (CID 55377310) is [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate.
What is the SMILES notation for [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate?
The canonical SMILES for [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)C(=O)N(C)C3=O)c1.
What is the InChIKey of [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate?
The InChIKey is GIIHRJZVAYGGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O7S/c1-4-25(5-2)33(30,31)16-8-6-7-14(11-16)22(29)32-13-19(26)23-15-9-10-17-18(12-15)21(28)24(3)20(17)27/h6-12H,4-5,13H2,1-3H3,(H,23,26).
What are the key properties of [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate?
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate has a molecular weight of 473.51 g/mol, XLogP of 1.74, 8 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-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 55377310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).