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

C22H34F3N3O6S — CID 146056648

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

2-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-propan-2-yloxypropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 146056648) has the molecular formula C22H34F3N3O6S and a molecular weight of 525.59 g/mol. Its IUPAC name is 2-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-propan-2-yloxypropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-propan-2-yloxypropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 146056648
• Molecular Formula: C22H34F3N3O6S
• Molecular Weight: 525.59 g/mol
• Exact Mass: 525.21
• IUPAC Name: 2-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-propan-2-yloxypropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccccc1S(=O)(=O)N(CCCOC(C)C)CCC(=O)N1CCNCC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H33N3O4S.C2HF3O2/c1-17(2)27-16-6-12-23(13-9-20(24)22-14-10-21-11-15-22)28(25,26)19-8-5-4-7-18(19)3;3-2(4,5)1(6)7/h4-5,7-8,17,21H,6,9-16H2,1-3H3;(H,6,7)
• InChIKey: VGSQQXYHSAFESR-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 116.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.59
LogP ≤ 5	2.26
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-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-propan-2-yloxypropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-propan-2-yloxypropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 146056648) is 2-methyl-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-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-propan-2-yloxypropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-propan-2-yloxypropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is Cc1ccccc1S(=O)(=O)N(CCCOC(C)C)CCC(=O)N1CCNCC1.O=C(O)C(F)(F)F.

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

The InChIKey is VGSQQXYHSAFESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O4S.C2HF3O2/c1-17(2)27-16-6-12-23(13-9-20(24)22-14-10-21-11-15-22)28(25,26)19-8-5-4-7-18(19)3;3-2(4,5)1(6)7/h4-5,7-8,17,21H,6,9-16H2,1-3H3;(H,6,7).

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

2-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-propan-2-yloxypropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 525.59 g/mol, XLogP of 2.26, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-propan-2-yloxypropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146056648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).