4-ethoxy-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid

C25H39F3N4O6S — CID 146056757

About 4-ethoxy-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid

4-ethoxy-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 146056757) has the molecular formula C25H39F3N4O6S and a molecular weight of 580.67 g/mol. Its IUPAC name is 4-ethoxy-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-ethoxy-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 146056757
• Molecular Formula: C25H39F3N4O6S
• Molecular Weight: 580.67 g/mol
• Exact Mass: 580.25
• IUPAC Name: 4-ethoxy-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
• SMILES: CCOc1ccc(S(=O)(=O)N(CCC(=O)N2CCNCC2)CCN2CCCCC2C)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H38N4O4S.C2HF3O2/c1-3-31-21-7-9-22(10-8-21)32(29,30)27(19-18-25-14-5-4-6-20(25)2)15-11-23(28)26-16-12-24-13-17-26;3-2(4,5)1(6)7/h7-10,20,24H,3-6,11-19H2,1-2H3;(H,6,7)
• InChIKey: KSUUGZYLVMZPBG-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 119.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.67
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-ethoxy-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 146056757) is 4-ethoxy-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-ethoxy-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-ethoxy-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is CCOc1ccc(S(=O)(=O)N(CCC(=O)N2CCNCC2)CCN2CCCCC2C)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-ethoxy-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?

The InChIKey is KSUUGZYLVMZPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O4S.C2HF3O2/c1-3-31-21-7-9-22(10-8-21)32(29,30)27(19-18-25-14-5-4-6-20(25)2)15-11-23(28)26-16-12-24-13-17-26;3-2(4,5)1(6)7/h7-10,20,24H,3-6,11-19H2,1-2H3;(H,6,7).

What are the key properties of 4-ethoxy-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?

4-ethoxy-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 580.67 g/mol, XLogP of 2.41, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethoxy-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146056757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).