2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate

C25H20N2O8S — CID 2395225

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
SMILESO=C(OCCN1C(=O)c2ccccc2C1=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C25H20N2O8S/c28-23-19-3-1-2-4-20(19)24(29)27(23)11-12-35-25(30)16-5-7-17(8-6-16)26-36(31,32)18-9-10-21-22(15-18)34-14-13-33-21/h1-10,15,26H,11-14H2
InChIKeyUWPOESHXJBRSMB-UHFFFAOYSA-N
MW508.51 g/mol
LogP2.71
Rot. Bonds7

About 2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate

2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate (PubChem CID 2395225) has the molecular formula C25H20N2O8S and a molecular weight of 508.51 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
PubChem CID2395225
Molecular FormulaC25H20N2O8S
Molecular Weight508.51 g/mol
Exact Mass508.09
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
SMILESO=C(OCCN1C(=O)c2ccccc2C1=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C25H20N2O8S/c28-23-19-3-1-2-4-20(19)24(29)27(23)11-12-35-25(30)16-5-7-17(8-6-16)26-36(31,32)18-9-10-21-22(15-18)34-14-13-33-21/h1-10,15,26H,11-14H2
InChIKeyUWPOESHXJBRSMB-UHFFFAOYSA-N
XLogP2.71
TPSA128.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.51
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

benzyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzoate
CID 35451662
2-(2-acetylphenoxy)ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 16578421
(3,3-dimethyl-2-oxobutyl) 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 2436752
(4-fluorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 25048762
[2-(4-ethylphenyl)-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 4588677
[2-oxo-2-(4-sulfamoylanilino)ethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 25044528
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 29169339
(4-cyanophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 16578376
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 2407774
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 2434190
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 16572263
N-(2-methyl-1,3-dioxoisoindol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 4783634

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate (CID 2395225) is 2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate is O=C(OCCN1C(=O)c2ccccc2C1=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate?
The InChIKey is UWPOESHXJBRSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O8S/c28-23-19-3-1-2-4-20(19)24(29)27(23)11-12-35-25(30)16-5-7-17(8-6-16)26-36(31,32)18-9-10-21-22(15-18)34-14-13-33-21/h1-10,15,26H,11-14H2.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate?
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate has a molecular weight of 508.51 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate is sourced from PubChem (CID 2395225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).