4-ethyl-N-[(4-fluorophenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid

C24H29F4N3O5S — CID 146056549

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

4-ethyl-N-[(4-fluorophenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 146056549) has the molecular formula C24H29F4N3O5S and a molecular weight of 547.57 g/mol. Its IUPAC name is 4-ethyl-N-[(4-fluorophenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-ethyl-N-[(4-fluorophenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 146056549
• Molecular Formula: C24H29F4N3O5S
• Molecular Weight: 547.57 g/mol
• Exact Mass: 547.18
• IUPAC Name: 4-ethyl-N-[(4-fluorophenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
• SMILES: CCc1ccc(S(=O)(=O)N(CCC(=O)N2CCNCC2)Cc2ccc(F)cc2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H28FN3O3S.C2HF3O2/c1-2-18-5-9-21(10-6-18)30(28,29)26(17-19-3-7-20(23)8-4-19)14-11-22(27)25-15-12-24-13-16-25;3-2(4,5)1(6)7/h3-10,24H,2,11-17H2,1H3;(H,6,7)
• InChIKey: OHOBUERDHVOROG-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 107.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.57
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-ethyl-N-[(4-fluorophenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 146056549) is 4-ethyl-N-[(4-fluorophenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 4-ethyl-N-[(4-fluorophenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is CCc1ccc(S(=O)(=O)N(CCC(=O)N2CCNCC2)Cc2ccc(F)cc2)cc1.O=C(O)C(F)(F)F.

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

The InChIKey is OHOBUERDHVOROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O3S.C2HF3O2/c1-2-18-5-9-21(10-6-18)30(28,29)26(17-19-3-7-20(23)8-4-19)14-11-22(27)25-15-12-24-13-16-25;3-2(4,5)1(6)7/h3-10,24H,2,11-17H2,1H3;(H,6,7).

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

4-ethyl-N-[(4-fluorophenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 547.57 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethyl-N-[(4-fluorophenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146056549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).