ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate

C14H19NO6S — CID 43008756

IUPACethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
SMILESCCOC(=O)CCCNS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H19NO6S/c1-2-19-14(16)4-3-7-15-22(17,18)11-5-6-12-13(10-11)21-9-8-20-12/h5-6,10,15H,2-4,7-9H2,1H3
InChIKeyCODGZHXOULPJMS-UHFFFAOYSA-N
MW329.37 g/mol
LogP1.08
Rot. Bonds7

About ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate

ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate (PubChem CID 43008756) has the molecular formula C14H19NO6S and a molecular weight of 329.37 g/mol. Its IUPAC name is ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
PubChem CID43008756
Molecular FormulaC14H19NO6S
Molecular Weight329.37 g/mol
Exact Mass329.09
IUPAC Nameethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
SMILESCCOC(=O)CCCNS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H19NO6S/c1-2-19-14(16)4-3-7-15-22(17,18)11-5-6-12-13(10-11)21-9-8-20-12/h5-6,10,15H,2-4,7-9H2,1H3
InChIKeyCODGZHXOULPJMS-UHFFFAOYSA-N
XLogP1.08
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-propoxyphenoxy)ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 55322667
[2-(4-methoxyphenyl)-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 42988319
[2-(4-acetamidophenyl)-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 55322613
(2,4-dichlorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 32831876
[2-(2,5-dimethylphenyl)-2-oxoethyl] 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate
CID 3407201
ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoate
CID 43132437
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate
CID 30556391
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 55534243
(4-pyrazol-1-ylphenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 34792752
methyl 3-[6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoyloxymethyl]benzoate
CID 35521425
N-[3-(dimethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 5176418
ethyl 4-[(3-bromo-4-chlorophenyl)sulfonylamino]butanoate
CID 106545378

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate?
The IUPAC name of ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate (CID 43008756) is ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate.
What is the SMILES notation for ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate?
The canonical SMILES for ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate is CCOC(=O)CCCNS(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate?
The InChIKey is CODGZHXOULPJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO6S/c1-2-19-14(16)4-3-7-15-22(17,18)11-5-6-12-13(10-11)21-9-8-20-12/h5-6,10,15H,2-4,7-9H2,1H3.
What are the key properties of ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate?
ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate has a molecular weight of 329.37 g/mol, XLogP of 1.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate is sourced from PubChem (CID 43008756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).