ethyl 4-[(2-amino-2-oxoethyl)-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]benzoate

C19H20N2O7S — CID 19260249

IUPACethyl 4-[(2-amino-2-oxoethyl)-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(N(CC(N)=O)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C19H20N2O7S/c1-2-26-19(23)13-3-5-14(6-4-13)21(12-18(20)22)29(24,25)15-7-8-16-17(11-15)28-10-9-27-16/h3-8,11H,2,9-10,12H2,1H3,(H2,20,22)
InChIKeyVNGMPJDASYKEBK-UHFFFAOYSA-N
MW420.44 g/mol
LogP1.32
Rot. Bonds7

About ethyl 4-[(2-amino-2-oxoethyl)-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]benzoate

ethyl 4-[(2-amino-2-oxoethyl)-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]benzoate (PubChem CID 19260249) has the molecular formula C19H20N2O7S and a molecular weight of 420.44 g/mol. Its IUPAC name is ethyl 4-[(2-amino-2-oxoethyl)-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2-amino-2-oxoethyl)-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]benzoate
PubChem CID19260249
Molecular FormulaC19H20N2O7S
Molecular Weight420.44 g/mol
Exact Mass420.10
IUPAC Nameethyl 4-[(2-amino-2-oxoethyl)-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(N(CC(N)=O)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C19H20N2O7S/c1-2-26-19(23)13-3-5-14(6-4-13)21(12-18(20)22)29(24,25)15-7-8-16-17(11-15)28-10-9-27-16/h3-8,11H,2,9-10,12H2,1H3,(H2,20,22)
InChIKeyVNGMPJDASYKEBK-UHFFFAOYSA-N
XLogP1.32
TPSA125.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[(2-amino-2-oxoethyl)-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]benzoate with MolForge

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Related Compounds

2-[4-acetyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)anilino]acetamide
CID 19260248
ethyl 4-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoate
CID 19260279
ethyl 2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-9-carboxylate
CID 138479505
diethyl 2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,24-dicarboxylate
CID 3590202
N-(4-ethoxyphenyl)-N-(2-oxo-2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 19260329
N-benzyl-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-methylanilino]-N-methylacetamide
CID 4787146
ethyl 2-[2,3-dihydro-1,4-benzodioxin-6-yl-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfonyl]amino]acetate
CID 53158166
ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoate
CID 43132437
2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(3-methylbutyl)amino]acetamide
CID 18165466
N-[(2S)-butan-2-yl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetamide
CID 40645630
ethyl 4-[[(2S)-3,3-diethoxy-2-hydroxypropyl]-(4-methylphenyl)sulfonylamino]benzoate
CID 92529564
ethyl 4-[acetyl-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]amino]benzoate
CID 113178909

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-amino-2-oxoethyl)-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]benzoate?
The IUPAC name of ethyl 4-[(2-amino-2-oxoethyl)-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]benzoate (CID 19260249) is ethyl 4-[(2-amino-2-oxoethyl)-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(2-amino-2-oxoethyl)-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(2-amino-2-oxoethyl)-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]benzoate is CCOC(=O)c1ccc(N(CC(N)=O)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of ethyl 4-[(2-amino-2-oxoethyl)-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]benzoate?
The InChIKey is VNGMPJDASYKEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O7S/c1-2-26-19(23)13-3-5-14(6-4-13)21(12-18(20)22)29(24,25)15-7-8-16-17(11-15)28-10-9-27-16/h3-8,11H,2,9-10,12H2,1H3,(H2,20,22).
What are the key properties of ethyl 4-[(2-amino-2-oxoethyl)-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]benzoate?
ethyl 4-[(2-amino-2-oxoethyl)-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]benzoate has a molecular weight of 420.44 g/mol, XLogP of 1.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-amino-2-oxoethyl)-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]benzoate is sourced from PubChem (CID 19260249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).