methyl 2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]amino]-4,5-dimethoxybenzoate

C21H24N2O9S — CID 21173853

IUPACmethyl 2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]amino]-4,5-dimethoxybenzoate
SMILESCCS(=O)(=O)N(CC(=O)Nc1cc(OC)c(OC)cc1C(=O)OC)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H24N2O9S/c1-5-33(26,27)23(13-6-7-16-19(8-13)32-12-31-16)11-20(24)22-15-10-18(29-3)17(28-2)9-14(15)21(25)30-4/h6-10H,5,11-12H2,1-4H3,(H,22,24)
InChIKeyOVBCFLCTESTYMH-UHFFFAOYSA-N
MW480.50 g/mol
LogP2.01
Rot. Bonds9

About methyl 2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]amino]-4,5-dimethoxybenzoate

methyl 2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]amino]-4,5-dimethoxybenzoate (PubChem CID 21173853) has the molecular formula C21H24N2O9S and a molecular weight of 480.50 g/mol. Its IUPAC name is methyl 2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]amino]-4,5-dimethoxybenzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]amino]-4,5-dimethoxybenzoate
PubChem CID21173853
Molecular FormulaC21H24N2O9S
Molecular Weight480.50 g/mol
Exact Mass480.12
IUPAC Namemethyl 2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]amino]-4,5-dimethoxybenzoate
SMILESCCS(=O)(=O)N(CC(=O)Nc1cc(OC)c(OC)cc1C(=O)OC)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H24N2O9S/c1-5-33(26,27)23(13-6-7-16-19(8-13)32-12-31-16)11-20(24)22-15-10-18(29-3)17(28-2)9-14(15)21(25)30-4/h6-10H,5,11-12H2,1-4H3,(H,22,24)
InChIKeyOVBCFLCTESTYMH-UHFFFAOYSA-N
XLogP2.01
TPSA129.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.50
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-(2-ethylphenyl)acetamide
CID 21366898
2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-(3,4-dimethoxyphenyl)acetamide
CID 21366786
dimethyl 5-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]benzene-1,3-dicarboxylate
CID 21368262
2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-[2-(morpholine-4-carbonyl)phenyl]acetamide
CID 21368234
2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide
CID 21173515
2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-[1-(4-methoxyphenyl)propyl]acetamide
CID 132611031
2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide
CID 99950417
2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 28633676
methyl 3-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]amino]-4-chlorobenzoate
CID 2227163
2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-cyclohexylacetamide
CID 21367958
2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 100520903
2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 124832401

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]amino]-4,5-dimethoxybenzoate?
The IUPAC name of methyl 2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]amino]-4,5-dimethoxybenzoate (CID 21173853) is methyl 2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]amino]-4,5-dimethoxybenzoate.
What is the SMILES notation for methyl 2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]amino]-4,5-dimethoxybenzoate?
The canonical SMILES for methyl 2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]amino]-4,5-dimethoxybenzoate is CCS(=O)(=O)N(CC(=O)Nc1cc(OC)c(OC)cc1C(=O)OC)c1ccc2c(c1)OCO2.
What is the InChIKey of methyl 2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]amino]-4,5-dimethoxybenzoate?
The InChIKey is OVBCFLCTESTYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O9S/c1-5-33(26,27)23(13-6-7-16-19(8-13)32-12-31-16)11-20(24)22-15-10-18(29-3)17(28-2)9-14(15)21(25)30-4/h6-10H,5,11-12H2,1-4H3,(H,22,24).
What are the key properties of methyl 2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]amino]-4,5-dimethoxybenzoate?
methyl 2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]amino]-4,5-dimethoxybenzoate has a molecular weight of 480.50 g/mol, XLogP of 2.01, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]amino]-4,5-dimethoxybenzoate is sourced from PubChem (CID 21173853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).