[5-bromo-2-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]-3-pyridinyl]methanesulfonic acid

C20H23BrClN3O5S — CID 10230304

About [5-bromo-2-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]-3-pyridinyl]methanesulfonic acid

[5-bromo-2-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]-3-pyridinyl]methanesulfonic acid (PubChem CID 10230304) has the molecular formula C20H23BrClN3O5S and a molecular weight of 532.84 g/mol. Its IUPAC name is [5-bromo-2-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]-3-pyridinyl]methanesulfonic acid.

Molecular Properties

• Compound Name: [5-bromo-2-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]-3-pyridinyl]methanesulfonic acid
• PubChem CID: 10230304
• Molecular Formula: C20H23BrClN3O5S
• Molecular Weight: 532.84 g/mol
• Exact Mass: 531.02
• IUPAC Name: [5-bromo-2-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]-3-pyridinyl]methanesulfonic acid
• SMILES: C[C@@H]1CN(Cc2ccc(Cl)cc2)CCN1C(=O)COc1ncc(Br)cc1CS(=O)(=O)O
• InChI: InChI=1S/C20H23BrClN3O5S/c1-14-10-24(11-15-2-4-18(22)5-3-15)6-7-25(14)19(26)12-30-20-16(13-31(27,28)29)8-17(21)9-23-20/h2-5,8-9,14H,6-7,10-13H2,1H3,(H,27,28,29)/t14-/m1/s1
• InChIKey: OJPMXAXPLGPPPW-CQSZACIVSA-N
• XLogP: 3.00
• TPSA: 100.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.84
LogP ≤ 5	3.00
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 [5-bromo-2-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]-3-pyridinyl]methanesulfonic acid?

The IUPAC name of [5-bromo-2-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]-3-pyridinyl]methanesulfonic acid (CID 10230304) is [5-bromo-2-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]-3-pyridinyl]methanesulfonic acid.

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

The canonical SMILES for [5-bromo-2-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]-3-pyridinyl]methanesulfonic acid is C[C@@H]1CN(Cc2ccc(Cl)cc2)CCN1C(=O)COc1ncc(Br)cc1CS(=O)(=O)O.

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

The InChIKey is OJPMXAXPLGPPPW-CQSZACIVSA-N. The full InChI is InChI=1S/C20H23BrClN3O5S/c1-14-10-24(11-15-2-4-18(22)5-3-15)6-7-25(14)19(26)12-30-20-16(13-31(27,28)29)8-17(21)9-23-20/h2-5,8-9,14H,6-7,10-13H2,1H3,(H,27,28,29)/t14-/m1/s1.

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

[5-bromo-2-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]-3-pyridinyl]methanesulfonic acid has a molecular weight of 532.84 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-bromo-2-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]-3-pyridinyl]methanesulfonic acid is sourced from PubChem (CID 10230304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).