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

C22H34F3N3O7S — CID 146056451

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

3,4-dimethoxy-N-(3-methylbutyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 146056451) has the molecular formula C22H34F3N3O7S and a molecular weight of 541.59 g/mol. Its IUPAC name is 3,4-dimethoxy-N-(3-methylbutyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3,4-dimethoxy-N-(3-methylbutyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 146056451
• Molecular Formula: C22H34F3N3O7S
• Molecular Weight: 541.59 g/mol
• Exact Mass: 541.21
• IUPAC Name: 3,4-dimethoxy-N-(3-methylbutyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(S(=O)(=O)N(CCC(=O)N2CCNCC2)CCC(C)C)cc1OC.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H33N3O5S.C2HF3O2/c1-16(2)7-11-23(12-8-20(24)22-13-9-21-10-14-22)29(25,26)17-5-6-18(27-3)19(15-17)28-4;3-2(4,5)1(6)7/h5-6,15-16,21H,7-14H2,1-4H3;(H,6,7)
• InChIKey: ALWDJDHWXMUGHC-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.59
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3,4-dimethoxy-N-(3-methylbutyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 146056451) is 3,4-dimethoxy-N-(3-methylbutyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

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

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

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

The InChIKey is ALWDJDHWXMUGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O5S.C2HF3O2/c1-16(2)7-11-23(12-8-20(24)22-13-9-21-10-14-22)29(25,26)17-5-6-18(27-3)19(15-17)28-4;3-2(4,5)1(6)7/h5-6,15-16,21H,7-14H2,1-4H3;(H,6,7).

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

3,4-dimethoxy-N-(3-methylbutyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 541.59 g/mol, XLogP of 2.20, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dimethoxy-N-(3-methylbutyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146056451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).