dimethyl 5-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]benzene-1,3-dicarboxylate

C22H24N2O9S — CID 21368262

IUPACdimethyl 5-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]benzene-1,3-dicarboxylate
SMILESCCS(=O)(=O)N(CC(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H24N2O9S/c1-4-34(28,29)24(17-5-6-18-19(12-17)33-8-7-32-18)13-20(25)23-16-10-14(21(26)30-2)9-15(11-16)22(27)31-3/h5-6,9-12H,4,7-8,13H2,1-3H3,(H,23,25)
InChIKeyVQXFLZIYLQGMAH-UHFFFAOYSA-N
MW492.51 g/mol
LogP1.83
Rot. Bonds8

About dimethyl 5-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]benzene-1,3-dicarboxylate (PubChem CID 21368262) has the molecular formula C22H24N2O9S and a molecular weight of 492.51 g/mol. Its IUPAC name is dimethyl 5-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]benzene-1,3-dicarboxylate
PubChem CID21368262
Molecular FormulaC22H24N2O9S
Molecular Weight492.51 g/mol
Exact Mass492.12
IUPAC Namedimethyl 5-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]benzene-1,3-dicarboxylate
SMILESCCS(=O)(=O)N(CC(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H24N2O9S/c1-4-34(28,29)24(17-5-6-18-19(12-17)33-8-7-32-18)13-20(25)23-16-10-14(21(26)30-2)9-15(11-16)22(27)31-3/h5-6,9-12H,4,7-8,13H2,1-3H3,(H,23,25)
InChIKeyVQXFLZIYLQGMAH-UHFFFAOYSA-N
XLogP1.83
TPSA137.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.51
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze dimethyl 5-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]benzene-1,3-dicarboxylate with MolForge

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Related Compounds

2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-(3,4-dimethoxyphenyl)acetamide
CID 21366786
2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-pyridin-3-ylacetamide
CID 21173387
N-(2,6-difluorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetamide
CID 21173459
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetamide
CID 21368159
methyl 2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]amino]-4,5-dimethoxybenzoate
CID 21173853
2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 100520903
2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 28633676
2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-propylbenzamide
CID 21366928
2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(4-fluorophenyl)acetamide
CID 113156578
2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-(2-ethylphenyl)acetamide
CID 21366898
methyl 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylcarbamoyl]benzoate
CID 27833410
2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-(pyridin-2-ylmethyl)acetamide
CID 21367699

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]benzene-1,3-dicarboxylate (CID 21368262) is dimethyl 5-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]benzene-1,3-dicarboxylate is CCS(=O)(=O)N(CC(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1)c1ccc2c(c1)OCCO2.
What is the InChIKey of dimethyl 5-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is VQXFLZIYLQGMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O9S/c1-4-34(28,29)24(17-5-6-18-19(12-17)33-8-7-32-18)13-20(25)23-16-10-14(21(26)30-2)9-15(11-16)22(27)31-3/h5-6,9-12H,4,7-8,13H2,1-3H3,(H,23,25).
What are the key properties of dimethyl 5-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 492.51 g/mol, XLogP of 1.83, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 21368262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).