2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-propylbenzamide

C22H27N3O6S — CID 21366928

IUPAC2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-propylbenzamide
SMILESCCCNC(=O)c1ccccc1NC(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC
InChIInChI=1S/C22H27N3O6S/c1-3-11-23-22(27)17-7-5-6-8-18(17)24-21(26)15-25(32(28,29)4-2)16-9-10-19-20(14-16)31-13-12-30-19/h5-10,14H,3-4,11-13,15H2,1-2H3,(H,23,27)(H,24,26)
InChIKeyWYJBYEHSVJZYDL-UHFFFAOYSA-N
MW461.54 g/mol
LogP2.39
Rot. Bonds9

About 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-propylbenzamide

2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-propylbenzamide (PubChem CID 21366928) has the molecular formula C22H27N3O6S and a molecular weight of 461.54 g/mol. Its IUPAC name is 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-propylbenzamide.

Molecular Properties

Compound Name2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-propylbenzamide
PubChem CID21366928
Molecular FormulaC22H27N3O6S
Molecular Weight461.54 g/mol
Exact Mass461.16
IUPAC Name2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-propylbenzamide
SMILESCCCNC(=O)c1ccccc1NC(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC
InChIInChI=1S/C22H27N3O6S/c1-3-11-23-22(27)17-7-5-6-8-18(17)24-21(26)15-25(32(28,29)4-2)16-9-10-19-20(14-16)31-13-12-30-19/h5-10,14H,3-4,11-13,15H2,1-2H3,(H,23,27)(H,24,26)
InChIKeyWYJBYEHSVJZYDL-UHFFFAOYSA-N
XLogP2.39
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]benzamide
CID 21367269
2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-(2-ethylphenyl)acetamide
CID 21366898
2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-[2-(morpholine-4-carbonyl)phenyl]acetamide
CID 21368234
N-(2,6-difluorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetamide
CID 21173459
2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]amino]-N-propylbenzamide
CID 21372646
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-pyridin-3-ylacetamide
CID 21173387
2-[[2-[4-(dimethylsulfamoyl)-N-methylsulfonylanilino]acetyl]amino]-N-propylbenzamide
CID 30271239
dimethyl 5-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]benzene-1,3-dicarboxylate
CID 21368262
N-[2-(propylcarbamoyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 6457856
2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 100577993
2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-propylbenzamide
CID 21372752

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-propylbenzamide?
The IUPAC name of 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-propylbenzamide (CID 21366928) is 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-propylbenzamide.
What is the SMILES notation for 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-propylbenzamide?
The canonical SMILES for 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-propylbenzamide is CCCNC(=O)c1ccccc1NC(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC.
What is the InChIKey of 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-propylbenzamide?
The InChIKey is WYJBYEHSVJZYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O6S/c1-3-11-23-22(27)17-7-5-6-8-18(17)24-21(26)15-25(32(28,29)4-2)16-9-10-19-20(14-16)31-13-12-30-19/h5-10,14H,3-4,11-13,15H2,1-2H3,(H,23,27)(H,24,26).
What are the key properties of 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-propylbenzamide?
2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-propylbenzamide has a molecular weight of 461.54 g/mol, XLogP of 2.39, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-propylbenzamide is sourced from PubChem (CID 21366928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).