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

C25H23NO8S — CID 16578421

IUPAC2-(2-acetylphenoxy)ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
SMILESCC(=O)c1ccccc1OCCOC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C25H23NO8S/c1-17(27)21-4-2-3-5-22(21)31-14-15-34-25(28)18-6-8-19(9-7-18)26-35(29,30)20-10-11-23-24(16-20)33-13-12-32-23/h2-11,16,26H,12-15H2,1H3
InChIKeyUVMZOOAXTOTDIK-UHFFFAOYSA-N
MW497.53 g/mol
LogP3.70
Rot. Bonds9

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

2-(2-acetylphenoxy)ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate (PubChem CID 16578421) has the molecular formula C25H23NO8S and a molecular weight of 497.53 g/mol. Its IUPAC name is 2-(2-acetylphenoxy)ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate.

Molecular Properties

Compound Name2-(2-acetylphenoxy)ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
PubChem CID16578421
Molecular FormulaC25H23NO8S
Molecular Weight497.53 g/mol
Exact Mass497.11
IUPAC Name2-(2-acetylphenoxy)ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
SMILESCC(=O)c1ccccc1OCCOC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C25H23NO8S/c1-17(27)21-4-2-3-5-22(21)31-14-15-34-25(28)18-6-8-19(9-7-18)26-35(29,30)20-10-11-23-24(16-20)33-13-12-32-23/h2-11,16,26H,12-15H2,1H3
InChIKeyUVMZOOAXTOTDIK-UHFFFAOYSA-N
XLogP3.70
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 2395225
benzyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzoate
CID 35451662
(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
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[2-(2-methylphenoxy)ethyl]benzamide
CID 55952295
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 29169339
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 2407774
[2-oxo-2-(4-sulfamoylanilino)ethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 25044528
[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
(4-cyanophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 16578376

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetylphenoxy)ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate?
The IUPAC name of 2-(2-acetylphenoxy)ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate (CID 16578421) is 2-(2-acetylphenoxy)ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate.
What is the SMILES notation for 2-(2-acetylphenoxy)ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate?
The canonical SMILES for 2-(2-acetylphenoxy)ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate is CC(=O)c1ccccc1OCCOC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 2-(2-acetylphenoxy)ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate?
The InChIKey is UVMZOOAXTOTDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO8S/c1-17(27)21-4-2-3-5-22(21)31-14-15-34-25(28)18-6-8-19(9-7-18)26-35(29,30)20-10-11-23-24(16-20)33-13-12-32-23/h2-11,16,26H,12-15H2,1H3.
What are the key properties of 2-(2-acetylphenoxy)ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate?
2-(2-acetylphenoxy)ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate has a molecular weight of 497.53 g/mol, XLogP of 3.70, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetylphenoxy)ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate is sourced from PubChem (CID 16578421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).