2-(1,3-dioxoisoindol-2-yl)ethyl 4-(azepan-1-ylsulfonyl)benzoate

C23H24N2O6S — CID 2096970

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl 4-(azepan-1-ylsulfonyl)benzoate
SMILESO=C(OCCN1C(=O)c2ccccc2C1=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C23H24N2O6S/c26-21-19-7-3-4-8-20(19)22(27)25(21)15-16-31-23(28)17-9-11-18(12-10-17)32(29,30)24-13-5-1-2-6-14-24/h3-4,7-12H,1-2,5-6,13-16H2
InChIKeyAEVQUNYDBXFHOP-UHFFFAOYSA-N
MW456.52 g/mol
LogP2.70
Rot. Bonds6

About 2-(1,3-dioxoisoindol-2-yl)ethyl 4-(azepan-1-ylsulfonyl)benzoate

2-(1,3-dioxoisoindol-2-yl)ethyl 4-(azepan-1-ylsulfonyl)benzoate (PubChem CID 2096970) has the molecular formula C23H24N2O6S and a molecular weight of 456.52 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl 4-(azepan-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl 4-(azepan-1-ylsulfonyl)benzoate
PubChem CID2096970
Molecular FormulaC23H24N2O6S
Molecular Weight456.52 g/mol
Exact Mass456.14
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl 4-(azepan-1-ylsulfonyl)benzoate
SMILESO=C(OCCN1C(=O)c2ccccc2C1=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C23H24N2O6S/c26-21-19-7-3-4-8-20(19)22(27)25(21)15-16-31-23(28)17-9-11-18(12-10-17)32(29,30)24-13-5-1-2-6-14-24/h3-4,7-12H,1-2,5-6,13-16H2
InChIKeyAEVQUNYDBXFHOP-UHFFFAOYSA-N
XLogP2.70
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(1,3-dioxoisoindol-2-yl)ethyl 4-(azepan-1-ylsulfonyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)methyl]benzenecarboxylate
CID 3732922
Methyl 4-(isoindolin-2-ylsulfonyl)benzoate
CID 4916052
[2-(Benzylamino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2346668
2-(1,3-Dioxoisoindol-2-yl)ethyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 2394619
[2-[Benzyl(propan-2-yl)amino]-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2478441
(1,3-Dioxoisoindol-2-yl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
CID 4855721
Methyl 1,3-dioxo-2-[2-(4-sulfamoylphenyl)ethyl]isoindole-5-carboxylate
CID 155807954
Methyl 1,3-dioxo-2-[(4-sulfamoylphenyl)methyl]isoindole-5-carboxylate
CID 155814243
[2-Oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 2161551
[2-Oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2485096
2-(2,5-Dioxopyrrolidin-1-yl)ethyl 4-(diethylsulfamoyl)benzoate
CID 1519118
2-(1,3-Dioxoisoindolin-2-yl)ethyl benzoate
CID 711247

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 4-(azepan-1-ylsulfonyl)benzoate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 4-(azepan-1-ylsulfonyl)benzoate (CID 2096970) is 2-(1,3-dioxoisoindol-2-yl)ethyl 4-(azepan-1-ylsulfonyl)benzoate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl 4-(azepan-1-ylsulfonyl)benzoate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl 4-(azepan-1-ylsulfonyl)benzoate is O=C(OCCN1C(=O)c2ccccc2C1=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl 4-(azepan-1-ylsulfonyl)benzoate?
The InChIKey is AEVQUNYDBXFHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O6S/c26-21-19-7-3-4-8-20(19)22(27)25(21)15-16-31-23(28)17-9-11-18(12-10-17)32(29,30)24-13-5-1-2-6-14-24/h3-4,7-12H,1-2,5-6,13-16H2.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl 4-(azepan-1-ylsulfonyl)benzoate?
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(azepan-1-ylsulfonyl)benzoate has a molecular weight of 456.52 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl 4-(azepan-1-ylsulfonyl)benzoate is sourced from PubChem (CID 2096970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).