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

C21H32F3N3O6S — CID 146056699

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

N-butyl-4-ethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 146056699) has the molecular formula C21H32F3N3O6S and a molecular weight of 511.56 g/mol. Its IUPAC name is N-butyl-4-ethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-butyl-4-ethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 146056699
• Molecular Formula: C21H32F3N3O6S
• Molecular Weight: 511.56 g/mol
• Exact Mass: 511.20
• IUPAC Name: N-butyl-4-ethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
• SMILES: CCCCN(CCC(=O)N1CCNCC1)S(=O)(=O)c1ccc(OCC)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H31N3O4S.C2HF3O2/c1-3-5-13-22(14-10-19(23)21-15-11-20-12-16-21)27(24,25)18-8-6-17(7-9-18)26-4-2;3-2(4,5)1(6)7/h6-9,20H,3-5,10-16H2,1-2H3;(H,6,7)
• InChIKey: SGEJWZYCDIELTG-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 116.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.56
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-butyl-4-ethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 146056699) is N-butyl-4-ethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for N-butyl-4-ethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is CCCCN(CCC(=O)N1CCNCC1)S(=O)(=O)c1ccc(OCC)cc1.O=C(O)C(F)(F)F.

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

The InChIKey is SGEJWZYCDIELTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O4S.C2HF3O2/c1-3-5-13-22(14-10-19(23)21-15-11-20-12-16-21)27(24,25)18-8-6-17(7-9-18)26-4-2;3-2(4,5)1(6)7/h6-9,20H,3-5,10-16H2,1-2H3;(H,6,7).

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

N-butyl-4-ethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 511.56 g/mol, XLogP of 2.33, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-4-ethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146056699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).