3-(1,3-benzodioxol-5-yloxy)-N-ethylpropane-1-sulfonamide

C12H17NO5S — CID 16884230

IUPAC3-(1,3-benzodioxol-5-yloxy)-N-ethylpropane-1-sulfonamide
SMILESCCNS(=O)(=O)CCCOc1ccc2c(c1)OCO2
InChIInChI=1S/C12H17NO5S/c1-2-13-19(14,15)7-3-6-16-10-4-5-11-12(8-10)18-9-17-11/h4-5,8,13H,2-3,6-7,9H2,1H3
InChIKeyHJAIFXCJTKYAQR-UHFFFAOYSA-N
MW287.34 g/mol
LogP1.12
Rot. Bonds7

About 3-(1,3-benzodioxol-5-yloxy)-N-ethylpropane-1-sulfonamide

3-(1,3-benzodioxol-5-yloxy)-N-ethylpropane-1-sulfonamide (PubChem CID 16884230) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yloxy)-N-ethylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yloxy)-N-ethylpropane-1-sulfonamide
PubChem CID16884230
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Name3-(1,3-benzodioxol-5-yloxy)-N-ethylpropane-1-sulfonamide
SMILESCCNS(=O)(=O)CCCOc1ccc2c(c1)OCO2
InChIInChI=1S/C12H17NO5S/c1-2-13-19(14,15)7-3-6-16-10-4-5-11-12(8-10)18-9-17-11/h4-5,8,13H,2-3,6-7,9H2,1H3
InChIKeyHJAIFXCJTKYAQR-UHFFFAOYSA-N
XLogP1.12
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(1,3-benzodioxol-5-yloxy)-N-ethylpropane-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1,3-benzodioxol-5-yloxy)-N-[(2S)-butan-2-yl]propane-1-sulfonamide
CID 25280640
3-(1,3-benzodioxol-5-yloxy)-N-[(4-fluorophenyl)methyl]propane-1-sulfonamide
CID 16884247
3-(1,3-benzodioxol-5-yloxy)-N-cyclopropylpropane-1-sulfonamide
CID 16884275
3-(1,3-benzodioxol-5-yloxy)propane-1-sulfonate
CID 20593635
3-(1,3-benzodioxol-5-yloxy)-N,N-bis(prop-2-enyl)propane-1-sulfonamide
CID 16884291
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-4-ethylbenzenesulfonamide
CID 30366365
1-[3-(1,3-benzodioxol-5-yloxy)propylsulfonyl]-3-methylpiperidine
CID 16884211
5-(1,3-benzodioxol-5-yloxy)-2-ethyl-2-(methylamino)pentanenitrile
CID 106804442
butyl 2-(1,3-benzodioxol-5-yloxy)acetate
CID 54941607
4-[3-(1,3-benzodioxol-5-yloxy)propylsulfonyl]piperazine-1-carbaldehyde
CID 16884285
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 30366380
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]propan-2-amine
CID 14809521

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yloxy)-N-ethylpropane-1-sulfonamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yloxy)-N-ethylpropane-1-sulfonamide (CID 16884230) is 3-(1,3-benzodioxol-5-yloxy)-N-ethylpropane-1-sulfonamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yloxy)-N-ethylpropane-1-sulfonamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yloxy)-N-ethylpropane-1-sulfonamide is CCNS(=O)(=O)CCCOc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yloxy)-N-ethylpropane-1-sulfonamide?
The InChIKey is HJAIFXCJTKYAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-2-13-19(14,15)7-3-6-16-10-4-5-11-12(8-10)18-9-17-11/h4-5,8,13H,2-3,6-7,9H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-yloxy)-N-ethylpropane-1-sulfonamide?
3-(1,3-benzodioxol-5-yloxy)-N-ethylpropane-1-sulfonamide has a molecular weight of 287.34 g/mol, XLogP of 1.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yloxy)-N-ethylpropane-1-sulfonamide is sourced from PubChem (CID 16884230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).