[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate

C20H21NO6S — CID 11927563

IUPAC[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate
SMILESCN(Cc1ccc2c(c1)OCCO2)C(=O)COC(=O)c1ccccc1[S@](C)=O
InChIInChI=1S/C20H21NO6S/c1-21(12-14-7-8-16-17(11-14)26-10-9-25-16)19(22)13-27-20(23)15-5-3-4-6-18(15)28(2)24/h3-8,11H,9-10,12-13H2,1-2H3/t28-/m0/s1
InChIKeyNRCNLVHQNZKNAR-NDEPHWFRSA-N
MW403.46 g/mol
LogP2.01
Rot. Bonds6

About [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate

[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate (PubChem CID 11927563) has the molecular formula C20H21NO6S and a molecular weight of 403.46 g/mol. Its IUPAC name is [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate.

Molecular Properties

Compound Name[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate
PubChem CID11927563
Molecular FormulaC20H21NO6S
Molecular Weight403.46 g/mol
Exact Mass403.11
IUPAC Name[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate
SMILESCN(Cc1ccc2c(c1)OCCO2)C(=O)COC(=O)c1ccccc1[S@](C)=O
InChIInChI=1S/C20H21NO6S/c1-21(12-14-7-8-16-17(11-14)26-10-9-25-16)19(22)13-27-20(23)15-5-3-4-6-18(15)28(2)24/h3-8,11H,9-10,12-13H2,1-2H3/t28-/m0/s1
InChIKeyNRCNLVHQNZKNAR-NDEPHWFRSA-N
XLogP2.01
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate with MolForge

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Related Compounds

[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] 2-(methylamino)benzoate
CID 9289398
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate
CID 11924478
[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] 3-chlorobenzoate
CID 9014242
[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] 4-methoxybenzoate
CID 9011190
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-naphthalen-2-yloxyacetamide
CID 26072019
[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate
CID 8847168
[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate
CID 11926444
[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
CID 8808331
3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-3-oxopropanoic acid
CID 62232596
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-(2-methylphenyl)acetamide
CID 34764151
N-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-N-methylacetamide
CID 60656747
[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 8847881

Frequently Asked Questions

What is the IUPAC name of [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate?
The IUPAC name of [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate (CID 11927563) is [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate.
What is the SMILES notation for [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate?
The canonical SMILES for [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate is CN(Cc1ccc2c(c1)OCCO2)C(=O)COC(=O)c1ccccc1[S@](C)=O.
What is the InChIKey of [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate?
The InChIKey is NRCNLVHQNZKNAR-NDEPHWFRSA-N. The full InChI is InChI=1S/C20H21NO6S/c1-21(12-14-7-8-16-17(11-14)26-10-9-25-16)19(22)13-27-20(23)15-5-3-4-6-18(15)28(2)24/h3-8,11H,9-10,12-13H2,1-2H3/t28-/m0/s1.
What are the key properties of [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate?
[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate has a molecular weight of 403.46 g/mol, XLogP of 2.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate is sourced from PubChem (CID 11927563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).