4-ethoxy-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid

C21H32F3N3O6S — CID 146056670

About 4-ethoxy-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid

4-ethoxy-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 146056670) has the molecular formula C21H32F3N3O6S and a molecular weight of 511.56 g/mol. Its IUPAC name is 4-ethoxy-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-ethoxy-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 146056670
• Molecular Formula: C21H32F3N3O6S
• Molecular Weight: 511.56 g/mol
• Exact Mass: 511.20
• IUPAC Name: 4-ethoxy-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
• SMILES: CCOc1ccc(S(=O)(=O)N(CCC(=O)N2CCNCC2)CC(C)C)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H31N3O4S.C2HF3O2/c1-4-26-17-5-7-18(8-6-17)27(24,25)22(15-16(2)3)12-9-19(23)21-13-10-20-11-14-21;3-2(4,5)1(6)7/h5-8,16,20H,4,9-15H2,1-3H3;(H,6,7)
• InChIKey: AWVFRROVRIJXCP-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 116.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.56
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-ethoxy-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 146056670) is 4-ethoxy-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

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

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

What is the InChIKey of 4-ethoxy-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?

The InChIKey is AWVFRROVRIJXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O4S.C2HF3O2/c1-4-26-17-5-7-18(8-6-17)27(24,25)22(15-16(2)3)12-9-19(23)21-13-10-20-11-14-21;3-2(4,5)1(6)7/h5-8,16,20H,4,9-15H2,1-3H3;(H,6,7).

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

4-ethoxy-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 511.56 g/mol, XLogP of 2.19, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethoxy-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146056670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).