3-[2-(tert-butyldisulfanyl)-2-[2-(2-sulfanylpropoxy)ethoxy]ethoxy]-N-[2-(methylsulfanylamino)ethyl]benzamide

C21H36N2O4S4 — CID 170145757

About 3-[2-(tert-butyldisulfanyl)-2-[2-(2-sulfanylpropoxy)ethoxy]ethoxy]-N-[2-(methylsulfanylamino)ethyl]benzamide

3-[2-(tert-butyldisulfanyl)-2-[2-(2-sulfanylpropoxy)ethoxy]ethoxy]-N-[2-(methylsulfanylamino)ethyl]benzamide (PubChem CID 170145757) has the molecular formula C21H36N2O4S4 and a molecular weight of 508.80 g/mol. Its IUPAC name is 3-[2-(tert-butyldisulfanyl)-2-[2-(2-sulfanylpropoxy)ethoxy]ethoxy]-N-[2-(methylsulfanylamino)ethyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-(tert-butyldisulfanyl)-2-[2-(2-sulfanylpropoxy)ethoxy]ethoxy]-N-[2-(methylsulfanylamino)ethyl]benzamide
• PubChem CID: 170145757
• Molecular Formula: C21H36N2O4S4
• Molecular Weight: 508.80 g/mol
• Exact Mass: 508.16
• IUPAC Name: 3-[2-(tert-butyldisulfanyl)-2-[2-(2-sulfanylpropoxy)ethoxy]ethoxy]-N-[2-(methylsulfanylamino)ethyl]benzamide
• SMILES: CSNCCNC(=O)c1cccc(OCC(OCCOCC(C)S)SSC(C)(C)C)c1
• InChI: InChI=1S/C21H36N2O4S4/c1-16(28)14-25-11-12-26-19(30-31-21(2,3)4)15-27-18-8-6-7-17(13-18)20(24)22-9-10-23-29-5/h6-8,13,16,19,23,28H,9-12,14-15H2,1-5H3,(H,22,24)
• InChIKey: WEKJXPRGIYJXGY-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 68.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.80
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(tert-butyldisulfanyl)-2-[2-(2-sulfanylpropoxy)ethoxy]ethoxy]-N-[2-(methylsulfanylamino)ethyl]benzamide?

The IUPAC name of 3-[2-(tert-butyldisulfanyl)-2-[2-(2-sulfanylpropoxy)ethoxy]ethoxy]-N-[2-(methylsulfanylamino)ethyl]benzamide (CID 170145757) is 3-[2-(tert-butyldisulfanyl)-2-[2-(2-sulfanylpropoxy)ethoxy]ethoxy]-N-[2-(methylsulfanylamino)ethyl]benzamide.

What is the SMILES notation for 3-[2-(tert-butyldisulfanyl)-2-[2-(2-sulfanylpropoxy)ethoxy]ethoxy]-N-[2-(methylsulfanylamino)ethyl]benzamide?

The canonical SMILES for 3-[2-(tert-butyldisulfanyl)-2-[2-(2-sulfanylpropoxy)ethoxy]ethoxy]-N-[2-(methylsulfanylamino)ethyl]benzamide is CSNCCNC(=O)c1cccc(OCC(OCCOCC(C)S)SSC(C)(C)C)c1.

What is the InChIKey of 3-[2-(tert-butyldisulfanyl)-2-[2-(2-sulfanylpropoxy)ethoxy]ethoxy]-N-[2-(methylsulfanylamino)ethyl]benzamide?

The InChIKey is WEKJXPRGIYJXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2O4S4/c1-16(28)14-25-11-12-26-19(30-31-21(2,3)4)15-27-18-8-6-7-17(13-18)20(24)22-9-10-23-29-5/h6-8,13,16,19,23,28H,9-12,14-15H2,1-5H3,(H,22,24).

What are the key properties of 3-[2-(tert-butyldisulfanyl)-2-[2-(2-sulfanylpropoxy)ethoxy]ethoxy]-N-[2-(methylsulfanylamino)ethyl]benzamide?

3-[2-(tert-butyldisulfanyl)-2-[2-(2-sulfanylpropoxy)ethoxy]ethoxy]-N-[2-(methylsulfanylamino)ethyl]benzamide has a molecular weight of 508.80 g/mol, XLogP of 4.52, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(tert-butyldisulfanyl)-2-[2-(2-sulfanylpropoxy)ethoxy]ethoxy]-N-[2-(methylsulfanylamino)ethyl]benzamide is sourced from PubChem (CID 170145757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).