2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]acetamide

C21H26N2O7S — CID 28633676

IUPAC2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
SMILESCCS(=O)(=O)N(CC(=O)NCc1ccc(OC)c(OC)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H26N2O7S/c1-4-31(25,26)23(16-6-8-18-20(12-16)30-10-9-29-18)14-21(24)22-13-15-5-7-17(27-2)19(11-15)28-3/h5-8,11-12H,4,9-10,13-14H2,1-3H3,(H,22,24)
InChIKeyNEEWYXOOJVJOML-UHFFFAOYSA-N
MW450.51 g/mol
LogP1.95
Rot. Bonds9

About 2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]acetamide

2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]acetamide (PubChem CID 28633676) has the molecular formula C21H26N2O7S and a molecular weight of 450.51 g/mol. Its IUPAC name is 2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
PubChem CID28633676
Molecular FormulaC21H26N2O7S
Molecular Weight450.51 g/mol
Exact Mass450.15
IUPAC Name2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
SMILESCCS(=O)(=O)N(CC(=O)NCc1ccc(OC)c(OC)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H26N2O7S/c1-4-31(25,26)23(16-6-8-18-20(12-16)30-10-9-29-18)14-21(24)22-13-15-5-7-17(27-2)19(11-15)28-3/h5-8,11-12H,4,9-10,13-14H2,1-3H3,(H,22,24)
InChIKeyNEEWYXOOJVJOML-UHFFFAOYSA-N
XLogP1.95
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-(3,4-dimethoxyphenyl)acetamide
CID 21366786
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38156799
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethyl-N-methylsulfonylanilino)acetamide
CID 43908101
2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-(pyridin-2-ylmethyl)acetamide
CID 21367699
2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]acetamide
CID 92682409
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetamide
CID 1090564
2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]acetamide
CID 100581063
N-(1,3-benzodioxol-5-ylmethyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methoxyanilino)acetamide
CID 126392238
2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 30306922
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 43898329
dimethyl 5-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]benzene-1,3-dicarboxylate
CID 21368262
methyl 2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]amino]-4,5-dimethoxybenzoate
CID 21173853

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]acetamide (CID 28633676) is 2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]acetamide is CCS(=O)(=O)N(CC(=O)NCc1ccc(OC)c(OC)c1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
The InChIKey is NEEWYXOOJVJOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O7S/c1-4-31(25,26)23(16-6-8-18-20(12-16)30-10-9-29-18)14-21(24)22-13-15-5-7-17(27-2)19(11-15)28-3/h5-8,11-12H,4,9-10,13-14H2,1-3H3,(H,22,24).
What are the key properties of 2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]acetamide has a molecular weight of 450.51 g/mol, XLogP of 1.95, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]acetamide is sourced from PubChem (CID 28633676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).