4-ethoxy-N-[(3-methylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid

C24H30F3N3O6S — CID 146065530

About 4-ethoxy-N-[(3-methylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid

4-ethoxy-N-[(3-methylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 146065530) has the molecular formula C24H30F3N3O6S and a molecular weight of 545.58 g/mol. Its IUPAC name is 4-ethoxy-N-[(3-methylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-ethoxy-N-[(3-methylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 146065530
• Molecular Formula: C24H30F3N3O6S
• Molecular Weight: 545.58 g/mol
• Exact Mass: 545.18
• IUPAC Name: 4-ethoxy-N-[(3-methylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
• SMILES: CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCNCC2)Cc2cccc(C)c2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H29N3O4S.C2HF3O2/c1-3-29-20-7-9-21(10-8-20)30(27,28)25(16-19-6-4-5-18(2)15-19)17-22(26)24-13-11-23-12-14-24;3-2(4,5)1(6)7/h4-10,15,23H,3,11-14,16-17H2,1-2H3;(H,6,7)
• InChIKey: SBTAZXCWOYLYNL-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 116.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.58
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[(3-methylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-ethoxy-N-[(3-methylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 146065530) is 4-ethoxy-N-[(3-methylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-ethoxy-N-[(3-methylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-ethoxy-N-[(3-methylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCNCC2)Cc2cccc(C)c2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-ethoxy-N-[(3-methylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?

The InChIKey is SBTAZXCWOYLYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S.C2HF3O2/c1-3-29-20-7-9-21(10-8-20)30(27,28)25(16-19-6-4-5-18(2)15-19)17-22(26)24-13-11-23-12-14-24;3-2(4,5)1(6)7/h4-10,15,23H,3,11-14,16-17H2,1-2H3;(H,6,7).

What are the key properties of 4-ethoxy-N-[(3-methylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?

4-ethoxy-N-[(3-methylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 545.58 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethoxy-N-[(3-methylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146065530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).