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

C23H36F3N5O5S — CID 146056695

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

N-[3-(4-methylpiperazin-1-yl)propyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 146056695) has the molecular formula C23H36F3N5O5S and a molecular weight of 551.63 g/mol. Its IUPAC name is N-[3-(4-methylpiperazin-1-yl)propyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[3-(4-methylpiperazin-1-yl)propyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 146056695
• Molecular Formula: C23H36F3N5O5S
• Molecular Weight: 551.63 g/mol
• Exact Mass: 551.24
• IUPAC Name: N-[3-(4-methylpiperazin-1-yl)propyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
• SMILES: CN1CCN(CCCN(CCC(=O)N2CCNCC2)S(=O)(=O)c2ccccc2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H35N5O3S.C2HF3O2/c1-23-16-18-24(19-17-23)11-5-12-26(30(28,29)20-6-3-2-4-7-20)13-8-21(27)25-14-9-22-10-15-25;3-2(4,5)1(6)7/h2-4,6-7,22H,5,8-19H2,1H3;(H,6,7)
• InChIKey: SXFOYZRIWSLHJM-UHFFFAOYSA-N
• XLogP: 0.77
• TPSA: 113.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.63
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[3-(4-methylpiperazin-1-yl)propyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 146056695) is N-[3-(4-methylpiperazin-1-yl)propyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for N-[3-(4-methylpiperazin-1-yl)propyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is CN1CCN(CCCN(CCC(=O)N2CCNCC2)S(=O)(=O)c2ccccc2)CC1.O=C(O)C(F)(F)F.

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

The InChIKey is SXFOYZRIWSLHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O3S.C2HF3O2/c1-23-16-18-24(19-17-23)11-5-12-26(30(28,29)20-6-3-2-4-7-20)13-8-21(27)25-14-9-22-10-15-25;3-2(4,5)1(6)7/h2-4,6-7,22H,5,8-19H2,1H3;(H,6,7).

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

N-[3-(4-methylpiperazin-1-yl)propyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 551.63 g/mol, XLogP of 0.77, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-methylpiperazin-1-yl)propyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146056695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).