2-[2-(1,3-benzodioxol-5-ylsulfonyl)ethoxy]ethanamine

C11H15NO5S — CID 94697951

IUPAC2-[2-(1,3-benzodioxol-5-ylsulfonyl)ethoxy]ethanamine
SMILESNCCOCCS(=O)(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C11H15NO5S/c12-3-4-15-5-6-18(13,14)9-1-2-10-11(7-9)17-8-16-10/h1-2,7H,3-6,8,12H2
InChIKeyBTJAYCDNNVBEFA-UHFFFAOYSA-N
MW273.31 g/mol
LogP0.16
Rot. Bonds6

About 2-[2-(1,3-benzodioxol-5-ylsulfonyl)ethoxy]ethanamine

2-[2-(1,3-benzodioxol-5-ylsulfonyl)ethoxy]ethanamine (PubChem CID 94697951) has the molecular formula C11H15NO5S and a molecular weight of 273.31 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-ylsulfonyl)ethoxy]ethanamine.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-ylsulfonyl)ethoxy]ethanamine
PubChem CID94697951
Molecular FormulaC11H15NO5S
Molecular Weight273.31 g/mol
Exact Mass273.07
IUPAC Name2-[2-(1,3-benzodioxol-5-ylsulfonyl)ethoxy]ethanamine
SMILESNCCOCCS(=O)(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C11H15NO5S/c12-3-4-15-5-6-18(13,14)9-1-2-10-11(7-9)17-8-16-10/h1-2,7H,3-6,8,12H2
InChIKeyBTJAYCDNNVBEFA-UHFFFAOYSA-N
XLogP0.16
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 50.16
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

4-(1,3-benzodioxol-5-ylsulfonyl)butan-1-amine
CID 28753441
2-[2-(4-fluorophenyl)sulfonylethoxy]ethanamine
CID 94689042
2-[2-[2-(1,3-benzodioxol-5-yloxy)ethoxy]ethoxy]ethanamine
CID 82353580
N-(1,3-benzodioxol-5-ylsulfonylmethyl)ethanamine
CID 117036355
N-(2-propan-2-yloxyethyl)-1,3-benzodioxole-5-sulfonamide
CID 110602847
ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoate
CID 43132437
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoic acid
CID 6496750
N-(2-methoxyethoxy)-1,3-benzodioxole-5-sulfonamide
CID 110642725
3-(1,3-benzodioxol-5-yloxy)propane-1-sulfonate
CID 20593635
N-(2-aminoethyl)-N-(2-phenylethyl)-1,3-benzodioxole-5-sulfonamide
CID 120895889
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-methoxyethyl)propan-1-amine
CID 64646666
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpropan-1-amine
CID 64644872

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-ylsulfonyl)ethoxy]ethanamine?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-ylsulfonyl)ethoxy]ethanamine (CID 94697951) is 2-[2-(1,3-benzodioxol-5-ylsulfonyl)ethoxy]ethanamine.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-ylsulfonyl)ethoxy]ethanamine?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-ylsulfonyl)ethoxy]ethanamine is NCCOCCS(=O)(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-ylsulfonyl)ethoxy]ethanamine?
The InChIKey is BTJAYCDNNVBEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO5S/c12-3-4-15-5-6-18(13,14)9-1-2-10-11(7-9)17-8-16-10/h1-2,7H,3-6,8,12H2.
What are the key properties of 2-[2-(1,3-benzodioxol-5-ylsulfonyl)ethoxy]ethanamine?
2-[2-(1,3-benzodioxol-5-ylsulfonyl)ethoxy]ethanamine has a molecular weight of 273.31 g/mol, XLogP of 0.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-ylsulfonyl)ethoxy]ethanamine is sourced from PubChem (CID 94697951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).