2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide

C16H22N2O5S — CID 109003562

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
SMILESCCN(C(=O)CNc1ccc2c(c1)OCCO2)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H22N2O5S/c1-2-18(13-5-8-24(20,21)11-13)16(19)10-17-12-3-4-14-15(9-12)23-7-6-22-14/h3-4,9,13,17H,2,5-8,10-11H2,1H3
InChIKeyRWLKQVUCEQCUIK-UHFFFAOYSA-N
MW354.43 g/mol
LogP0.91
Rot. Bonds5

About 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide

2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide (PubChem CID 109003562) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
PubChem CID109003562
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
SMILESCCN(C(=O)CNc1ccc2c(c1)OCCO2)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H22N2O5S/c1-2-18(13-5-8-24(20,21)11-13)16(19)10-17-12-3-4-14-15(9-12)23-7-6-22-14/h3-4,9,13,17H,2,5-8,10-11H2,1H3
InChIKeyRWLKQVUCEQCUIK-UHFFFAOYSA-N
XLogP0.91
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-(3-acetylanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 78821733
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7841756
2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 55409833
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(3,4,5-trimethoxyanilino)acetamide
CID 109003567
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[4-(4-methylpiperidin-1-yl)anilino]acetamide
CID 109003553
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
CID 18191472
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-1-ethylurea
CID 125129867
2-(5-acetamido-2-methoxyanilino)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 96520987
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[2-(trifluoromethyl)anilino]acetamide
CID 109003538
methyl 2-[[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]amino]benzoate
CID 109003544
2-[2-chloro-5-(trifluoromethyl)anilino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 109003548
N-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]-3-methylbenzamide
CID 112994246

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide (CID 109003562) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide is CCN(C(=O)CNc1ccc2c(c1)OCCO2)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The InChIKey is RWLKQVUCEQCUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-2-18(13-5-8-24(20,21)11-13)16(19)10-17-12-3-4-14-15(9-12)23-7-6-22-14/h3-4,9,13,17H,2,5-8,10-11H2,1H3.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide has a molecular weight of 354.43 g/mol, XLogP of 0.91, 5 rotatable bonds, 1 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-ylamino)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide is sourced from PubChem (CID 109003562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).