N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]acetamide

C19H22N2O6S — CID 133250855

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]acetamide
SMILESCN(c1ccc(OCC(=O)NCC2COc3ccccc3O2)cc1)S(C)(=O)=O
InChIInChI=1S/C19H22N2O6S/c1-21(28(2,23)24)14-7-9-15(10-8-14)25-13-19(22)20-11-16-12-26-17-5-3-4-6-18(17)27-16/h3-10,16H,11-13H2,1-2H3,(H,20,22)
InChIKeyIAIRQBKGTXXHJS-UHFFFAOYSA-N
MW406.46 g/mol
LogP1.42
Rot. Bonds7

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]acetamide

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]acetamide (PubChem CID 133250855) has the molecular formula C19H22N2O6S and a molecular weight of 406.46 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]acetamide
PubChem CID133250855
Molecular FormulaC19H22N2O6S
Molecular Weight406.46 g/mol
Exact Mass406.12
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]acetamide
SMILESCN(c1ccc(OCC(=O)NCC2COc3ccccc3O2)cc1)S(C)(=O)=O
InChIInChI=1S/C19H22N2O6S/c1-21(28(2,23)24)14-7-9-15(10-8-14)25-13-19(22)20-11-16-12-26-17-5-3-4-6-18(17)27-16/h3-10,16H,11-13H2,1-2H3,(H,20,22)
InChIKeyIAIRQBKGTXXHJS-UHFFFAOYSA-N
XLogP1.42
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-bromo-3,5-dimethylphenoxy)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 100578615
2-(3-acetylphenoxy)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 7758419
(2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide
CID 125074587
2-(4-chloro-N-methylsulfonylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125075099
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,3-dimethylphenoxy)acetamide
CID 127113071
2-(2-bromophenoxy)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 18171240
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide
CID 125071390
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,5-dimethylphenoxy)acetamide
CID 8872816
2-(4-chloro-2,6-dimethylphenoxy)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 7758379
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[ethylsulfonyl(methyl)amino]benzamide
CID 100576926
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7334544
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125076823

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]acetamide (CID 133250855) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]acetamide is CN(c1ccc(OCC(=O)NCC2COc3ccccc3O2)cc1)S(C)(=O)=O.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]acetamide?
The InChIKey is IAIRQBKGTXXHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O6S/c1-21(28(2,23)24)14-7-9-15(10-8-14)25-13-19(22)20-11-16-12-26-17-5-3-4-6-18(17)27-16/h3-10,16H,11-13H2,1-2H3,(H,20,22).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]acetamide?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]acetamide has a molecular weight of 406.46 g/mol, XLogP of 1.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]acetamide is sourced from PubChem (CID 133250855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).