N-cyclopropyl-2,5-dimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid

C20H28F3N3O7S — CID 146056436

About N-cyclopropyl-2,5-dimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid

N-cyclopropyl-2,5-dimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 146056436) has the molecular formula C20H28F3N3O7S and a molecular weight of 511.52 g/mol. Its IUPAC name is N-cyclopropyl-2,5-dimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-cyclopropyl-2,5-dimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 146056436
• Molecular Formula: C20H28F3N3O7S
• Molecular Weight: 511.52 g/mol
• Exact Mass: 511.16
• IUPAC Name: N-cyclopropyl-2,5-dimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(OC)c(S(=O)(=O)N(CCC(=O)N2CCNCC2)C2CC2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H27N3O5S.C2HF3O2/c1-25-15-5-6-16(26-2)17(13-15)27(23,24)21(14-3-4-14)10-7-18(22)20-11-8-19-9-12-20;3-2(4,5)1(6)7/h5-6,13-14,19H,3-4,7-12H2,1-2H3;(H,6,7)
• InChIKey: IOBFSTTUWGZWIK-UHFFFAOYSA-N
• XLogP: 1.31
• 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	511.52
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2,5-dimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-cyclopropyl-2,5-dimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 146056436) is N-cyclopropyl-2,5-dimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-cyclopropyl-2,5-dimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-cyclopropyl-2,5-dimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is COc1ccc(OC)c(S(=O)(=O)N(CCC(=O)N2CCNCC2)C2CC2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of N-cyclopropyl-2,5-dimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?

The InChIKey is IOBFSTTUWGZWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O5S.C2HF3O2/c1-25-15-5-6-16(26-2)17(13-15)27(23,24)21(14-3-4-14)10-7-18(22)20-11-8-19-9-12-20;3-2(4,5)1(6)7/h5-6,13-14,19H,3-4,7-12H2,1-2H3;(H,6,7).

What are the key properties of N-cyclopropyl-2,5-dimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?

N-cyclopropyl-2,5-dimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 511.52 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 N-cyclopropyl-2,5-dimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146056436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).