N-[(4-bromophenyl)methyl]-4-methoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid

C22H25BrF3N3O6S — CID 146058873

About N-[(4-bromophenyl)methyl]-4-methoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid

N-[(4-bromophenyl)methyl]-4-methoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 146058873) has the molecular formula C22H25BrF3N3O6S and a molecular weight of 596.42 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-4-methoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[(4-bromophenyl)methyl]-4-methoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 146058873
• Molecular Formula: C22H25BrF3N3O6S
• Molecular Weight: 596.42 g/mol
• Exact Mass: 595.06
• IUPAC Name: N-[(4-bromophenyl)methyl]-4-methoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(S(=O)(=O)N(CC(=O)N2CCNCC2)Cc2ccc(Br)cc2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H24BrN3O4S.C2HF3O2/c1-28-18-6-8-19(9-7-18)29(26,27)24(14-16-2-4-17(21)5-3-16)15-20(25)23-12-10-22-11-13-23;3-2(4,5)1(6)7/h2-9,22H,10-15H2,1H3;(H,6,7)
• InChIKey: CDSRCJUUJIDKTG-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 116.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.42
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(4-bromophenyl)methyl]-4-methoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 146058873) is N-[(4-bromophenyl)methyl]-4-methoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for N-[(4-bromophenyl)methyl]-4-methoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is COc1ccc(S(=O)(=O)N(CC(=O)N2CCNCC2)Cc2ccc(Br)cc2)cc1.O=C(O)C(F)(F)F.

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

The InChIKey is CDSRCJUUJIDKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN3O4S.C2HF3O2/c1-28-18-6-8-19(9-7-18)29(26,27)24(14-16-2-4-17(21)5-3-16)15-20(25)23-12-10-22-11-13-23;3-2(4,5)1(6)7/h2-9,22H,10-15H2,1H3;(H,6,7).

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

N-[(4-bromophenyl)methyl]-4-methoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 596.42 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-bromophenyl)methyl]-4-methoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146058873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).