[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate

C22H23NO9S — CID 55402184

IUPAC[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
SMILESO=C(CNS(=O)(=O)c1ccc2c(c1)OCCCO2)OCC(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H23NO9S/c24-17(15-3-5-18-20(11-15)30-9-1-7-28-18)14-32-22(25)13-23-33(26,27)16-4-6-19-21(12-16)31-10-2-8-29-19/h3-6,11-12,23H,1-2,7-10,13-14H2
InChIKeyXJEKHBGTDOJLIQ-UHFFFAOYSA-N
MW477.49 g/mol
LogP1.71
Rot. Bonds7

About [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate

[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate (PubChem CID 55402184) has the molecular formula C22H23NO9S and a molecular weight of 477.49 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
PubChem CID55402184
Molecular FormulaC22H23NO9S
Molecular Weight477.49 g/mol
Exact Mass477.11
IUPAC Name[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
SMILESO=C(CNS(=O)(=O)c1ccc2c(c1)OCCCO2)OCC(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H23NO9S/c24-17(15-3-5-18-20(11-15)30-9-1-7-28-18)14-32-22(25)13-23-33(26,27)16-4-6-19-21(12-16)31-10-2-8-29-19/h3-6,11-12,23H,1-2,7-10,13-14H2
InChIKeyXJEKHBGTDOJLIQ-UHFFFAOYSA-N
XLogP1.71
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.49
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate with MolForge

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Related Compounds

methyl 4-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetyl]oxymethyl]benzoate
CID 18283982
[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
CID 18268679
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
CID 41349723
(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
CID 55391989
2-(4-chlorophenoxy)ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
CID 41349157
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-(naphthalene-2-carbonylamino)acetate
CID 8573686
[2-(4-methoxyphenyl)-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 42988319
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
CID 29433378
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-(propan-2-ylsulfamoyl)benzoate
CID 34879550
[2-(4-acetamidophenyl)-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 55322613
1,3-benzoxazol-2-ylmethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
CID 39813555
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] benzoate
CID 9018893

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate?
The IUPAC name of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate (CID 55402184) is [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate.
What is the SMILES notation for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate?
The canonical SMILES for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate is O=C(CNS(=O)(=O)c1ccc2c(c1)OCCCO2)OCC(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate?
The InChIKey is XJEKHBGTDOJLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO9S/c24-17(15-3-5-18-20(11-15)30-9-1-7-28-18)14-32-22(25)13-23-33(26,27)16-4-6-19-21(12-16)31-10-2-8-29-19/h3-6,11-12,23H,1-2,7-10,13-14H2.
What are the key properties of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate?
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate has a molecular weight of 477.49 g/mol, XLogP of 1.71, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate is sourced from PubChem (CID 55402184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).