3,4-dimethoxy-N-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid

C20H30F3N3O7S — CID 146058785

About 3,4-dimethoxy-N-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid

3,4-dimethoxy-N-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 146058785) has the molecular formula C20H30F3N3O7S and a molecular weight of 513.54 g/mol. Its IUPAC name is 3,4-dimethoxy-N-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3,4-dimethoxy-N-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 146058785
• Molecular Formula: C20H30F3N3O7S
• Molecular Weight: 513.54 g/mol
• Exact Mass: 513.18
• IUPAC Name: 3,4-dimethoxy-N-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(S(=O)(=O)N(CC(=O)N2CCNCC2)CC(C)C)cc1OC.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H29N3O5S.C2HF3O2/c1-14(2)12-21(13-18(22)20-9-7-19-8-10-20)27(23,24)15-5-6-16(25-3)17(11-15)26-4;3-2(4,5)1(6)7/h5-6,11,14,19H,7-10,12-13H2,1-4H3;(H,6,7)
• InChIKey: ZFDGFYBVADSFOL-UHFFFAOYSA-N
• XLogP: 1.42
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.54
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3,4-dimethoxy-N-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 146058785) is 3,4-dimethoxy-N-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3,4-dimethoxy-N-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3,4-dimethoxy-N-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is COc1ccc(S(=O)(=O)N(CC(=O)N2CCNCC2)CC(C)C)cc1OC.O=C(O)C(F)(F)F.

What is the InChIKey of 3,4-dimethoxy-N-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?

The InChIKey is ZFDGFYBVADSFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O5S.C2HF3O2/c1-14(2)12-21(13-18(22)20-9-7-19-8-10-20)27(23,24)15-5-6-16(25-3)17(11-15)26-4;3-2(4,5)1(6)7/h5-6,11,14,19H,7-10,12-13H2,1-4H3;(H,6,7).

What are the key properties of 3,4-dimethoxy-N-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?

3,4-dimethoxy-N-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 513.54 g/mol, XLogP of 1.42, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dimethoxy-N-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146058785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).