4-bromo-N-[(3-methylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid

C22H25BrF3N3O5S — CID 146058853

About 4-bromo-N-[(3-methylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid

4-bromo-N-[(3-methylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 146058853) has the molecular formula C22H25BrF3N3O5S and a molecular weight of 580.42 g/mol. Its IUPAC name is 4-bromo-N-[(3-methylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-bromo-N-[(3-methylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 146058853
• Molecular Formula: C22H25BrF3N3O5S
• Molecular Weight: 580.42 g/mol
• Exact Mass: 579.07
• IUPAC Name: 4-bromo-N-[(3-methylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1cccc(CN(CC(=O)N2CCNCC2)S(=O)(=O)c2ccc(Br)cc2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H24BrN3O3S.C2HF3O2/c1-16-3-2-4-17(13-16)14-24(15-20(25)23-11-9-22-10-12-23)28(26,27)19-7-5-18(21)6-8-19;3-2(4,5)1(6)7/h2-8,13,22H,9-12,14-15H2,1H3;(H,6,7)
• InChIKey: SPBQJARODVIMPV-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 107.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.42
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(3-methylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-bromo-N-[(3-methylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 146058853) is 4-bromo-N-[(3-methylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-bromo-N-[(3-methylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-bromo-N-[(3-methylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is Cc1cccc(CN(CC(=O)N2CCNCC2)S(=O)(=O)c2ccc(Br)cc2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-bromo-N-[(3-methylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?

The InChIKey is SPBQJARODVIMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN3O3S.C2HF3O2/c1-16-3-2-4-17(13-16)14-24(15-20(25)23-11-9-22-10-12-23)28(26,27)19-7-5-18(21)6-8-19;3-2(4,5)1(6)7/h2-8,13,22H,9-12,14-15H2,1H3;(H,6,7).

What are the key properties of 4-bromo-N-[(3-methylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?

4-bromo-N-[(3-methylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 580.42 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[(3-methylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146058853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).