2-[5-bromo-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-2-methylpropane-1-sulfonic acid

C25H32BrFN2O5S — CID 10144619

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

2-[5-bromo-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-2-methylpropane-1-sulfonic acid (PubChem CID 10144619) has the molecular formula C25H32BrFN2O5S and a molecular weight of 571.51 g/mol. Its IUPAC name is 2-[5-bromo-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-2-methylpropane-1-sulfonic acid.

Molecular Properties

• Compound Name: 2-[5-bromo-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-2-methylpropane-1-sulfonic acid
• PubChem CID: 10144619
• Molecular Formula: C25H32BrFN2O5S
• Molecular Weight: 571.51 g/mol
• Exact Mass: 570.12
• IUPAC Name: 2-[5-bromo-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-2-methylpropane-1-sulfonic acid
• SMILES: C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1ccc(Br)cc1C(C)(C)CS(=O)(=O)O
• InChI: InChI=1S/C25H32BrFN2O5S/c1-17-13-29(18(2)12-28(17)14-19-5-8-21(27)9-6-19)24(30)15-34-23-10-7-20(26)11-22(23)25(3,4)16-35(31,32)33/h5-11,17-18H,12-16H2,1-4H3,(H,31,32,33)/t17-,18+/m0/s1
• InChIKey: KCOKSBYADXROPL-ZWKOTPCHSA-N
• XLogP: 4.25
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.51
LogP ≤ 5	4.25
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 2-[5-bromo-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-2-methylpropane-1-sulfonic acid?

The IUPAC name of 2-[5-bromo-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-2-methylpropane-1-sulfonic acid (CID 10144619) is 2-[5-bromo-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-2-methylpropane-1-sulfonic acid.

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

The canonical SMILES for 2-[5-bromo-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-2-methylpropane-1-sulfonic acid is C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1ccc(Br)cc1C(C)(C)CS(=O)(=O)O.

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

The InChIKey is KCOKSBYADXROPL-ZWKOTPCHSA-N. The full InChI is InChI=1S/C25H32BrFN2O5S/c1-17-13-29(18(2)12-28(17)14-19-5-8-21(27)9-6-19)24(30)15-34-23-10-7-20(26)11-22(23)25(3,4)16-35(31,32)33/h5-11,17-18H,12-16H2,1-4H3,(H,31,32,33)/t17-,18+/m0/s1.

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

2-[5-bromo-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-2-methylpropane-1-sulfonic acid has a molecular weight of 571.51 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-bromo-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-2-methylpropane-1-sulfonic acid is sourced from PubChem (CID 10144619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).