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

C26H27N3O6S — CID 1313390

IUPAC2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-(2-phenylethyl)benzamide
SMILESCS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCCc1ccccc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C26H27N3O6S/c1-36(32,33)29(20-11-12-23-24(17-20)35-16-15-34-23)18-25(30)28-22-10-6-5-9-21(22)26(31)27-14-13-19-7-3-2-4-8-19/h2-12,17H,13-16,18H2,1H3,(H,27,31)(H,28,30)
InChIKeyISZBVBPBUAPGAE-UHFFFAOYSA-N
MW509.58 g/mol
LogP2.84
Rot. Bonds9

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

2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-(2-phenylethyl)benzamide (PubChem CID 1313390) has the molecular formula C26H27N3O6S and a molecular weight of 509.58 g/mol. Its IUPAC name is 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-(2-phenylethyl)benzamide.

Molecular Properties

Compound Name2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-(2-phenylethyl)benzamide
PubChem CID1313390
Molecular FormulaC26H27N3O6S
Molecular Weight509.58 g/mol
Exact Mass509.16
IUPAC Name2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-(2-phenylethyl)benzamide
SMILESCS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCCc1ccccc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C26H27N3O6S/c1-36(32,33)29(20-11-12-23-24(17-20)35-16-15-34-23)18-25(30)28-22-10-6-5-9-21(22)26(31)27-14-13-19-7-3-2-4-8-19/h2-12,17H,13-16,18H2,1H3,(H,27,31)(H,28,30)
InChIKeyISZBVBPBUAPGAE-UHFFFAOYSA-N
XLogP2.84
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 ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-(2-phenylethyl)benzamide with MolForge

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Related Compounds

CeMMEC13
CID 110694558
2-(5-butoxy-1-oxo-2-isoquinolinyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 23640021
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-piperidinylsulfonyl)benzamide
CID 1262699
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-methoxyphenyl)-methylsulfamoyl]benzamide
CID 2596476
N-(2,5-dimethylphenyl)-2-(8-{[(4-methoxyphenyl)amino]methyl}-7-oxo-2H,3H,6H,7H-[1,4]dioxino[2,3-g]quinolin-6-yl)acetamide
CID 16023015
N-(3-acetylphenyl)-2-(7-oxo-8-((p-tolylamino)methyl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6(7H)-yl)acetamide
CID 16023073
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(hexan-2-yloxy)-1-oxo-1,2-dihydroisoquinolin-2-yl]acetamide
CID 23640023
N-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-[4-(4-methyl-benzoyl)-piperidin-1-yl]-acetamide
CID 644916
N-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-4-isobutylsulfamoyl-benzamide
CID 654454
N-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-4-(piperidine-1-sulfonyl)-benzamide
CID 655655
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-{[(2-phenylethyl)amino]sulfonyl}phenyl)propanamide
CID 1006928
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methylbenzoyl)piperidine-4-carboxamide
CID 1072840

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-(2-phenylethyl)benzamide?
The IUPAC name of 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-(2-phenylethyl)benzamide (CID 1313390) is 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-(2-phenylethyl)benzamide.
What is the SMILES notation for 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-(2-phenylethyl)benzamide?
The canonical SMILES for 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-(2-phenylethyl)benzamide is CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCCc1ccccc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-(2-phenylethyl)benzamide?
The InChIKey is ISZBVBPBUAPGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O6S/c1-36(32,33)29(20-11-12-23-24(17-20)35-16-15-34-23)18-25(30)28-22-10-6-5-9-21(22)26(31)27-14-13-19-7-3-2-4-8-19/h2-12,17H,13-16,18H2,1H3,(H,27,31)(H,28,30).
What are the key properties of 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-(2-phenylethyl)benzamide?
2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-(2-phenylethyl)benzamide has a molecular weight of 509.58 g/mol, XLogP of 2.84, 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(methylsulfonyl)amino]acetyl]amino]-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 1313390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).