3,4-dimethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid

C24H38F3N5O5S — CID 146056782

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

3,4-dimethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 146056782) has the molecular formula C24H38F3N5O5S and a molecular weight of 565.66 g/mol. Its IUPAC name is 3,4-dimethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3,4-dimethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 146056782
• Molecular Formula: C24H38F3N5O5S
• Molecular Weight: 565.66 g/mol
• Exact Mass: 565.25
• IUPAC Name: 3,4-dimethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(S(=O)(=O)N(CCC(=O)N2CCNCC2)CCN2CCN(C)CC2)cc1C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H37N5O3S.C2HF3O2/c1-19-4-5-21(18-20(19)2)31(29,30)27(17-16-25-14-12-24(3)13-15-25)9-6-22(28)26-10-7-23-8-11-26;3-2(4,5)1(6)7/h4-5,18,23H,6-17H2,1-3H3;(H,6,7)
• InChIKey: ZMEGMUDIOLQGIL-UHFFFAOYSA-N
• XLogP: 1.00
• TPSA: 113.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.66
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3,4-dimethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 146056782) is 3,4-dimethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 3,4-dimethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is Cc1ccc(S(=O)(=O)N(CCC(=O)N2CCNCC2)CCN2CCN(C)CC2)cc1C.O=C(O)C(F)(F)F.

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

The InChIKey is ZMEGMUDIOLQGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O3S.C2HF3O2/c1-19-4-5-21(18-20(19)2)31(29,30)27(17-16-25-14-12-24(3)13-15-25)9-6-22(28)26-10-7-23-8-11-26;3-2(4,5)1(6)7/h4-5,18,23H,6-17H2,1-3H3;(H,6,7).

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

3,4-dimethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 565.66 g/mol, XLogP of 1.00, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dimethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146056782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).