3-[ethyl-[3-[4-(thiophen-3-ylmethyl)phenoxy]propyl]amino]-N-methylsulfonylpropanamide

C20H28N2O4S2 — CID 22117458

IUPAC3-[ethyl-[3-[4-(thiophen-3-ylmethyl)phenoxy]propyl]amino]-N-methylsulfonylpropanamide
SMILESCCN(CCCOc1ccc(Cc2ccsc2)cc1)CCC(=O)NS(C)(=O)=O
InChIInChI=1S/C20H28N2O4S2/c1-3-22(12-9-20(23)21-28(2,24)25)11-4-13-26-19-7-5-17(6-8-19)15-18-10-14-27-16-18/h5-8,10,14,16H,3-4,9,11-13,15H2,1-2H3,(H,21,23)
InChIKeyOXHUAFBUHOLNHR-UHFFFAOYSA-N
MW424.59 g/mol
LogP2.90
Rot. Bonds12

About 3-[ethyl-[3-[4-(thiophen-3-ylmethyl)phenoxy]propyl]amino]-N-methylsulfonylpropanamide

3-[ethyl-[3-[4-(thiophen-3-ylmethyl)phenoxy]propyl]amino]-N-methylsulfonylpropanamide (PubChem CID 22117458) has the molecular formula C20H28N2O4S2 and a molecular weight of 424.59 g/mol. Its IUPAC name is 3-[ethyl-[3-[4-(thiophen-3-ylmethyl)phenoxy]propyl]amino]-N-methylsulfonylpropanamide.

Molecular Properties

Compound Name3-[ethyl-[3-[4-(thiophen-3-ylmethyl)phenoxy]propyl]amino]-N-methylsulfonylpropanamide
PubChem CID22117458
Molecular FormulaC20H28N2O4S2
Molecular Weight424.59 g/mol
Exact Mass424.15
IUPAC Name3-[ethyl-[3-[4-(thiophen-3-ylmethyl)phenoxy]propyl]amino]-N-methylsulfonylpropanamide
SMILESCCN(CCCOc1ccc(Cc2ccsc2)cc1)CCC(=O)NS(C)(=O)=O
InChIInChI=1S/C20H28N2O4S2/c1-3-22(12-9-20(23)21-28(2,24)25)11-4-13-26-19-7-5-17(6-8-19)15-18-10-14-27-16-18/h5-8,10,14,16H,3-4,9,11-13,15H2,1-2H3,(H,21,23)
InChIKeyOXHUAFBUHOLNHR-UHFFFAOYSA-N
XLogP2.90
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[ethyl-[3-[4-(thiophen-3-ylmethyl)phenoxy]propyl]amino]-N-methylsulfonylpropanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[3-[4-(thiophen-3-ylmethyl)phenoxy]propyl]amino]-N-methylsulfonylpropanamide?
The IUPAC name of 3-[ethyl-[3-[4-(thiophen-3-ylmethyl)phenoxy]propyl]amino]-N-methylsulfonylpropanamide (CID 22117458) is 3-[ethyl-[3-[4-(thiophen-3-ylmethyl)phenoxy]propyl]amino]-N-methylsulfonylpropanamide.
What is the SMILES notation for 3-[ethyl-[3-[4-(thiophen-3-ylmethyl)phenoxy]propyl]amino]-N-methylsulfonylpropanamide?
The canonical SMILES for 3-[ethyl-[3-[4-(thiophen-3-ylmethyl)phenoxy]propyl]amino]-N-methylsulfonylpropanamide is CCN(CCCOc1ccc(Cc2ccsc2)cc1)CCC(=O)NS(C)(=O)=O.
What is the InChIKey of 3-[ethyl-[3-[4-(thiophen-3-ylmethyl)phenoxy]propyl]amino]-N-methylsulfonylpropanamide?
The InChIKey is OXHUAFBUHOLNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4S2/c1-3-22(12-9-20(23)21-28(2,24)25)11-4-13-26-19-7-5-17(6-8-19)15-18-10-14-27-16-18/h5-8,10,14,16H,3-4,9,11-13,15H2,1-2H3,(H,21,23).
What are the key properties of 3-[ethyl-[3-[4-(thiophen-3-ylmethyl)phenoxy]propyl]amino]-N-methylsulfonylpropanamide?
3-[ethyl-[3-[4-(thiophen-3-ylmethyl)phenoxy]propyl]amino]-N-methylsulfonylpropanamide has a molecular weight of 424.59 g/mol, XLogP of 2.90, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[3-[4-(thiophen-3-ylmethyl)phenoxy]propyl]amino]-N-methylsulfonylpropanamide is sourced from PubChem (CID 22117458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).