2,2,2-trifluoroacetic acid;2,4,5-trimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide

C25H40F3N5O5S — CID 146065521

About 2,2,2-trifluoroacetic acid;2,4,5-trimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide

2,2,2-trifluoroacetic acid;2,4,5-trimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide (PubChem CID 146065521) has the molecular formula C25H40F3N5O5S and a molecular weight of 579.69 g/mol. Its IUPAC name is 2,2,2-trifluoroacetic acid;2,4,5-trimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 2,2,2-trifluoroacetic acid;2,4,5-trimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
• PubChem CID: 146065521
• Molecular Formula: C25H40F3N5O5S
• Molecular Weight: 579.69 g/mol
• Exact Mass: 579.27
• IUPAC Name: 2,2,2-trifluoroacetic acid;2,4,5-trimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
• SMILES: Cc1cc(C)c(S(=O)(=O)N(CCCN2CCN(C)CC2)CC(=O)N2CCNCC2)cc1C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H39N5O3S.C2HF3O2/c1-19-16-21(3)22(17-20(19)2)32(30,31)28(18-23(29)27-10-6-24-7-11-27)9-5-8-26-14-12-25(4)13-15-26;3-2(4,5)1(6)7/h16-17,24H,5-15,18H2,1-4H3;(H,6,7)
• InChIKey: FEFUGZQBFISBGF-UHFFFAOYSA-N
• XLogP: 1.31
• TPSA: 113.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.69
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroacetic acid;2,4,5-trimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide?

The IUPAC name of 2,2,2-trifluoroacetic acid;2,4,5-trimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide (CID 146065521) is 2,2,2-trifluoroacetic acid;2,4,5-trimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide.

What is the SMILES notation for 2,2,2-trifluoroacetic acid;2,4,5-trimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide?

The canonical SMILES for 2,2,2-trifluoroacetic acid;2,4,5-trimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide is Cc1cc(C)c(S(=O)(=O)N(CCCN2CCN(C)CC2)CC(=O)N2CCNCC2)cc1C.O=C(O)C(F)(F)F.

What is the InChIKey of 2,2,2-trifluoroacetic acid;2,4,5-trimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide?

The InChIKey is FEFUGZQBFISBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O3S.C2HF3O2/c1-19-16-21(3)22(17-20(19)2)32(30,31)28(18-23(29)27-10-6-24-7-11-27)9-5-8-26-14-12-25(4)13-15-26;3-2(4,5)1(6)7/h16-17,24H,5-15,18H2,1-4H3;(H,6,7).

What are the key properties of 2,2,2-trifluoroacetic acid;2,4,5-trimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide?

2,2,2-trifluoroacetic acid;2,4,5-trimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide has a molecular weight of 579.69 g/mol, XLogP of 1.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoroacetic acid;2,4,5-trimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide is sourced from PubChem (CID 146065521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).