[5-bromo-2-[2-[(2R,5S)-4-[(4-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid

C22H26BrClN2O5S — CID 10119884

About [5-bromo-2-[2-[(2R,5S)-4-[(4-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid

[5-bromo-2-[2-[(2R,5S)-4-[(4-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid (PubChem CID 10119884) has the molecular formula C22H26BrClN2O5S and a molecular weight of 545.88 g/mol. Its IUPAC name is [5-bromo-2-[2-[(2R,5S)-4-[(4-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid.

Molecular Properties

• Compound Name: [5-bromo-2-[2-[(2R,5S)-4-[(4-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid
• PubChem CID: 10119884
• Molecular Formula: C22H26BrClN2O5S
• Molecular Weight: 545.88 g/mol
• Exact Mass: 544.04
• IUPAC Name: [5-bromo-2-[2-[(2R,5S)-4-[(4-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid
• SMILES: C[C@@H]1CN(Cc2ccc(Cl)cc2)[C@@H](C)CN1C(=O)COc1ccc(Br)cc1CS(=O)(=O)O
• InChI: InChI=1S/C22H26BrClN2O5S/c1-15-11-26(16(2)10-25(15)12-17-3-6-20(24)7-4-17)22(27)13-31-21-8-5-19(23)9-18(21)14-32(28,29)30/h3-9,15-16H,10-14H2,1-2H3,(H,28,29,30)/t15-,16+/m0/s1
• InChIKey: KKGZLTQTDXHQIS-JKSUJKDBSA-N
• XLogP: 3.99
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.88
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-[2-[(2R,5S)-4-[(4-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid?

The IUPAC name of [5-bromo-2-[2-[(2R,5S)-4-[(4-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid (CID 10119884) is [5-bromo-2-[2-[(2R,5S)-4-[(4-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid.

What is the SMILES notation for [5-bromo-2-[2-[(2R,5S)-4-[(4-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid?

The canonical SMILES for [5-bromo-2-[2-[(2R,5S)-4-[(4-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid is C[C@@H]1CN(Cc2ccc(Cl)cc2)[C@@H](C)CN1C(=O)COc1ccc(Br)cc1CS(=O)(=O)O.

What is the InChIKey of [5-bromo-2-[2-[(2R,5S)-4-[(4-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid?

The InChIKey is KKGZLTQTDXHQIS-JKSUJKDBSA-N. The full InChI is InChI=1S/C22H26BrClN2O5S/c1-15-11-26(16(2)10-25(15)12-17-3-6-20(24)7-4-17)22(27)13-31-21-8-5-19(23)9-18(21)14-32(28,29)30/h3-9,15-16H,10-14H2,1-2H3,(H,28,29,30)/t15-,16+/m0/s1.

What are the key properties of [5-bromo-2-[2-[(2R,5S)-4-[(4-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid?

[5-bromo-2-[2-[(2R,5S)-4-[(4-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid has a molecular weight of 545.88 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5-bromo-2-[2-[(2R,5S)-4-[(4-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid is sourced from PubChem (CID 10119884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).