N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,3-dimethyl-N-methylsulfonylanilino)acetamide

C20H24N2O5S — CID 133250386

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,3-dimethyl-N-methylsulfonylanilino)acetamide
SMILESCc1cccc(N(CC(=O)NCC2COc3ccccc3O2)S(C)(=O)=O)c1C
InChIInChI=1S/C20H24N2O5S/c1-14-7-6-8-17(15(14)2)22(28(3,24)25)12-20(23)21-11-16-13-26-18-9-4-5-10-19(18)27-16/h4-10,16H,11-13H2,1-3H3,(H,21,23)
InChIKeyNNYIXHRCZCLZQE-UHFFFAOYSA-N
MW404.49 g/mol
LogP2.03
Rot. Bonds6

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,3-dimethyl-N-methylsulfonylanilino)acetamide

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,3-dimethyl-N-methylsulfonylanilino)acetamide (PubChem CID 133250386) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,3-dimethyl-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,3-dimethyl-N-methylsulfonylanilino)acetamide
PubChem CID133250386
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,3-dimethyl-N-methylsulfonylanilino)acetamide
SMILESCc1cccc(N(CC(=O)NCC2COc3ccccc3O2)S(C)(=O)=O)c1C
InChIInChI=1S/C20H24N2O5S/c1-14-7-6-8-17(15(14)2)22(28(3,24)25)12-20(23)21-11-16-13-26-18-9-4-5-10-19(18)27-16/h4-10,16H,11-13H2,1-3H3,(H,21,23)
InChIKeyNNYIXHRCZCLZQE-UHFFFAOYSA-N
XLogP2.03
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 100575279
2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125076300
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 133250417
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,4-dimethyl-N-methylsulfonylanilino)acetamide
CID 133250353
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetamide
CID 100579289
2-(4-chloro-N-methylsulfonylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125075099
2-(4-chloro-2,5-dimethoxy-N-methylsulfonylanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 100581819
2-(4-chloro-2,5-dimethoxy-N-methylsulfonylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125074073
2-(3,4-difluoro-N-methylsulfonylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125073074
2-(3,4-difluoro-N-methylsulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 133250500
2-[N-(benzenesulfonyl)-2-ethylanilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125072567
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,3-dimethylphenoxy)acetamide
CID 127113071

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,3-dimethyl-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,3-dimethyl-N-methylsulfonylanilino)acetamide (CID 133250386) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,3-dimethyl-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,3-dimethyl-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,3-dimethyl-N-methylsulfonylanilino)acetamide is Cc1cccc(N(CC(=O)NCC2COc3ccccc3O2)S(C)(=O)=O)c1C.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,3-dimethyl-N-methylsulfonylanilino)acetamide?
The InChIKey is NNYIXHRCZCLZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-14-7-6-8-17(15(14)2)22(28(3,24)25)12-20(23)21-11-16-13-26-18-9-4-5-10-19(18)27-16/h4-10,16H,11-13H2,1-3H3,(H,21,23).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,3-dimethyl-N-methylsulfonylanilino)acetamide?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,3-dimethyl-N-methylsulfonylanilino)acetamide has a molecular weight of 404.49 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,3-dimethyl-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 133250386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).