1-[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]-3-pyridinyl]ethanesulfonic acid

C21H25BrFN3O5S — CID 22268147

About 1-[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]-3-pyridinyl]ethanesulfonic acid

1-[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]-3-pyridinyl]ethanesulfonic acid (PubChem CID 22268147) has the molecular formula C21H25BrFN3O5S and a molecular weight of 530.42 g/mol. Its IUPAC name is 1-[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]-3-pyridinyl]ethanesulfonic acid.

Molecular Properties

• Compound Name: 1-[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]-3-pyridinyl]ethanesulfonic acid
• PubChem CID: 22268147
• Molecular Formula: C21H25BrFN3O5S
• Molecular Weight: 530.42 g/mol
• Exact Mass: 529.07
• IUPAC Name: 1-[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]-3-pyridinyl]ethanesulfonic acid
• SMILES: CC1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ncc(Br)cc1C(C)S(=O)(=O)O
• InChI: InChI=1S/C21H25BrFN3O5S/c1-14-11-25(12-16-3-5-18(23)6-4-16)7-8-26(14)20(27)13-31-21-19(9-17(22)10-24-21)15(2)32(28,29)30/h3-6,9-10,14-15H,7-8,11-13H2,1-2H3,(H,28,29,30)
• InChIKey: IMEDYHGOKLSKHN-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 100.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.42
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]-3-pyridinyl]ethanesulfonic acid?

The IUPAC name of 1-[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]-3-pyridinyl]ethanesulfonic acid (CID 22268147) is 1-[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]-3-pyridinyl]ethanesulfonic acid.

What is the SMILES notation for 1-[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]-3-pyridinyl]ethanesulfonic acid?

The canonical SMILES for 1-[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]-3-pyridinyl]ethanesulfonic acid is CC1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ncc(Br)cc1C(C)S(=O)(=O)O.

What is the InChIKey of 1-[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]-3-pyridinyl]ethanesulfonic acid?

The InChIKey is IMEDYHGOKLSKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrFN3O5S/c1-14-11-25(12-16-3-5-18(23)6-4-16)7-8-26(14)20(27)13-31-21-19(9-17(22)10-24-21)15(2)32(28,29)30/h3-6,9-10,14-15H,7-8,11-13H2,1-2H3,(H,28,29,30).

What are the key properties of 1-[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]-3-pyridinyl]ethanesulfonic acid?

1-[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]-3-pyridinyl]ethanesulfonic acid has a molecular weight of 530.42 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]-3-pyridinyl]ethanesulfonic acid is sourced from PubChem (CID 22268147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).