2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-propan-2-yloxypropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid

C23H36F3N3O6S — CID 146056640

About 2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-propan-2-yloxypropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid

2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-propan-2-yloxypropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 146056640) has the molecular formula C23H36F3N3O6S and a molecular weight of 539.62 g/mol. Its IUPAC name is 2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-propan-2-yloxypropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-propan-2-yloxypropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 146056640
• Molecular Formula: C23H36F3N3O6S
• Molecular Weight: 539.62 g/mol
• Exact Mass: 539.23
• IUPAC Name: 2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-propan-2-yloxypropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(C)c(S(=O)(=O)N(CCCOC(C)C)CCC(=O)N2CCNCC2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H35N3O4S.C2HF3O2/c1-17(2)28-15-5-11-24(12-8-21(25)23-13-9-22-10-14-23)29(26,27)20-16-18(3)6-7-19(20)4;3-2(4,5)1(6)7/h6-7,16-17,22H,5,8-15H2,1-4H3;(H,6,7)
• InChIKey: BELUSAQVYSKCEZ-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 116.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.62
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-propan-2-yloxypropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-propan-2-yloxypropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 146056640) is 2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-propan-2-yloxypropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-propan-2-yloxypropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-propan-2-yloxypropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is Cc1ccc(C)c(S(=O)(=O)N(CCCOC(C)C)CCC(=O)N2CCNCC2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-propan-2-yloxypropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?

The InChIKey is BELUSAQVYSKCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O4S.C2HF3O2/c1-17(2)28-15-5-11-24(12-8-21(25)23-13-9-22-10-14-23)29(26,27)20-16-18(3)6-7-19(20)4;3-2(4,5)1(6)7/h6-7,16-17,22H,5,8-15H2,1-4H3;(H,6,7).

What are the key properties of 2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-propan-2-yloxypropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?

2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-propan-2-yloxypropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 539.62 g/mol, XLogP of 2.56, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-propan-2-yloxypropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146056640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).