[2-[4-(2-cyclohexylethyl)piperazin-1-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate;2,2,2-trifluoroacetic acid

C24H32F3N3O9S — CID 56643191

About [2-[4-(2-cyclohexylethyl)piperazin-1-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate;2,2,2-trifluoroacetic acid

[2-[4-(2-cyclohexylethyl)piperazin-1-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate;2,2,2-trifluoroacetic acid (PubChem CID 56643191) has the molecular formula C24H32F3N3O9S and a molecular weight of 595.59 g/mol. Its IUPAC name is [2-[4-(2-cyclohexylethyl)piperazin-1-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [2-[4-(2-cyclohexylethyl)piperazin-1-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate;2,2,2-trifluoroacetic acid
• PubChem CID: 56643191
• Molecular Formula: C24H32F3N3O9S
• Molecular Weight: 595.59 g/mol
• Exact Mass: 595.18
• IUPAC Name: [2-[4-(2-cyclohexylethyl)piperazin-1-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate;2,2,2-trifluoroacetic acid
• SMILES: CS(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCN(CCC3CCCCC3)CC2)cc1[N+](=O)[O-].O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H31N3O7S.C2HF3O2/c1-33(30,31)20-8-7-18(15-19(20)25(28)29)22(27)32-16-21(26)24-13-11-23(12-14-24)10-9-17-5-3-2-4-6-17;3-2(4,5)1(6)7/h7-8,15,17H,2-6,9-14,16H2,1H3;(H,6,7)
• InChIKey: XOZSNRAMJJLMMU-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 164.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.59
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-cyclohexylethyl)piperazin-1-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate;2,2,2-trifluoroacetic acid?

The IUPAC name of [2-[4-(2-cyclohexylethyl)piperazin-1-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate;2,2,2-trifluoroacetic acid (CID 56643191) is [2-[4-(2-cyclohexylethyl)piperazin-1-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [2-[4-(2-cyclohexylethyl)piperazin-1-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate;2,2,2-trifluoroacetic acid?

The canonical SMILES for [2-[4-(2-cyclohexylethyl)piperazin-1-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate;2,2,2-trifluoroacetic acid is CS(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCN(CCC3CCCCC3)CC2)cc1[N+](=O)[O-].O=C(O)C(F)(F)F.

What is the InChIKey of [2-[4-(2-cyclohexylethyl)piperazin-1-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate;2,2,2-trifluoroacetic acid?

The InChIKey is XOZSNRAMJJLMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O7S.C2HF3O2/c1-33(30,31)20-8-7-18(15-19(20)25(28)29)22(27)32-16-21(26)24-13-11-23(12-14-24)10-9-17-5-3-2-4-6-17;3-2(4,5)1(6)7/h7-8,15,17H,2-6,9-14,16H2,1H3;(H,6,7).

What are the key properties of [2-[4-(2-cyclohexylethyl)piperazin-1-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate;2,2,2-trifluoroacetic acid?

[2-[4-(2-cyclohexylethyl)piperazin-1-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate;2,2,2-trifluoroacetic acid has a molecular weight of 595.59 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-(2-cyclohexylethyl)piperazin-1-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 56643191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).