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

C26H27N3O6S — CID 21367269

IUPACN-benzyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]benzamide
SMILESCCS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1ccccc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C26H27N3O6S/c1-2-36(32,33)29(20-12-13-23-24(16-20)35-15-14-34-23)18-25(30)28-22-11-7-6-10-21(22)26(31)27-17-19-8-4-3-5-9-19/h3-13,16H,2,14-15,17-18H2,1H3,(H,27,31)(H,28,30)
InChIKeyMMLHVPOTSYRECD-UHFFFAOYSA-N
MW509.58 g/mol
LogP3.18
Rot. Bonds9

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

N-benzyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]benzamide (PubChem CID 21367269) has the molecular formula C26H27N3O6S and a molecular weight of 509.58 g/mol. Its IUPAC name is N-benzyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]benzamide.

Molecular Properties

Compound NameN-benzyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]benzamide
PubChem CID21367269
Molecular FormulaC26H27N3O6S
Molecular Weight509.58 g/mol
Exact Mass509.16
IUPAC NameN-benzyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]benzamide
SMILESCCS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1ccccc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C26H27N3O6S/c1-2-36(32,33)29(20-12-13-23-24(16-20)35-15-14-34-23)18-25(30)28-22-11-7-6-10-21(22)26(31)27-17-19-8-4-3-5-9-19/h3-13,16H,2,14-15,17-18H2,1H3,(H,27,31)(H,28,30)
InChIKeyMMLHVPOTSYRECD-UHFFFAOYSA-N
XLogP3.18
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.58
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-propylbenzamide
CID 21366928
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-benzyl-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]benzamide
CID 17454038
N-benzyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]benzamide
CID 1307009
N-benzyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]amino]benzamide
CID 1302162
N-(2,6-difluorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetamide
CID 21173459
2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-(pyridin-2-ylmethyl)acetamide
CID 21367699
N-benzyl-2-[[2-(3-ethoxy-N-methylsulfonylanilino)acetyl]amino]benzamide
CID 30267975
2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]amino]-N-benzylbenzamide
CID 4619682
2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 28633676
2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-pyridin-3-ylacetamide
CID 21173387

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]benzamide?
The IUPAC name of N-benzyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]benzamide (CID 21367269) is N-benzyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]benzamide.
What is the SMILES notation for N-benzyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]benzamide?
The canonical SMILES for N-benzyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]benzamide is CCS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1ccccc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-benzyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]benzamide?
The InChIKey is MMLHVPOTSYRECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O6S/c1-2-36(32,33)29(20-12-13-23-24(16-20)35-15-14-34-23)18-25(30)28-22-11-7-6-10-21(22)26(31)27-17-19-8-4-3-5-9-19/h3-13,16H,2,14-15,17-18H2,1H3,(H,27,31)(H,28,30).
What are the key properties of N-benzyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]benzamide?
N-benzyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]benzamide has a molecular weight of 509.58 g/mol, XLogP of 3.18, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]benzamide is sourced from PubChem (CID 21367269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).