2-[(5R)-3-[3-fluoro-4-[3-fluoro-4-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethanesulfonic acid

C26H26F2N4O8S — CID 87630354

About 2-[(5R)-3-[3-fluoro-4-[3-fluoro-4-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethanesulfonic acid

2-[(5R)-3-[3-fluoro-4-[3-fluoro-4-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethanesulfonic acid (PubChem CID 87630354) has the molecular formula C26H26F2N4O8S and a molecular weight of 592.58 g/mol. Its IUPAC name is 2-[(5R)-3-[3-fluoro-4-[3-fluoro-4-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[(5R)-3-[3-fluoro-4-[3-fluoro-4-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethanesulfonic acid
• PubChem CID: 87630354
• Molecular Formula: C26H26F2N4O8S
• Molecular Weight: 592.58 g/mol
• Exact Mass: 592.14
• IUPAC Name: 2-[(5R)-3-[3-fluoro-4-[3-fluoro-4-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethanesulfonic acid
• SMILES: O=C1O[C@H](CCS(=O)(=O)O)CN1c1ccc(-c2ccc(N3CCN(Cc4ccc([N+](=O)[O-])o4)CC3)c(F)c2)c(F)c1
• InChI: InChI=1S/C26H26F2N4O8S/c27-22-14-18(31-16-20(40-26(31)33)7-12-41(36,37)38)2-4-21(22)17-1-5-24(23(28)13-17)30-10-8-29(9-11-30)15-19-3-6-25(39-19)32(34)35/h1-6,13-14,20H,7-12,15-16H2,(H,36,37,38)/t20-/m1/s1
• InChIKey: AQBWBRHCHVDSJD-HXUWFJFHSA-N
• XLogP: 4.06
• TPSA: 146.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.58
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5R)-3-[3-fluoro-4-[3-fluoro-4-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethanesulfonic acid?

The IUPAC name of 2-[(5R)-3-[3-fluoro-4-[3-fluoro-4-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethanesulfonic acid (CID 87630354) is 2-[(5R)-3-[3-fluoro-4-[3-fluoro-4-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethanesulfonic acid.

What is the SMILES notation for 2-[(5R)-3-[3-fluoro-4-[3-fluoro-4-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethanesulfonic acid?

The canonical SMILES for 2-[(5R)-3-[3-fluoro-4-[3-fluoro-4-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethanesulfonic acid is O=C1O[C@H](CCS(=O)(=O)O)CN1c1ccc(-c2ccc(N3CCN(Cc4ccc([N+](=O)[O-])o4)CC3)c(F)c2)c(F)c1.

What is the InChIKey of 2-[(5R)-3-[3-fluoro-4-[3-fluoro-4-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethanesulfonic acid?

The InChIKey is AQBWBRHCHVDSJD-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H26F2N4O8S/c27-22-14-18(31-16-20(40-26(31)33)7-12-41(36,37)38)2-4-21(22)17-1-5-24(23(28)13-17)30-10-8-29(9-11-30)15-19-3-6-25(39-19)32(34)35/h1-6,13-14,20H,7-12,15-16H2,(H,36,37,38)/t20-/m1/s1.

What are the key properties of 2-[(5R)-3-[3-fluoro-4-[3-fluoro-4-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethanesulfonic acid?

2-[(5R)-3-[3-fluoro-4-[3-fluoro-4-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethanesulfonic acid has a molecular weight of 592.58 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5R)-3-[3-fluoro-4-[3-fluoro-4-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethanesulfonic acid is sourced from PubChem (CID 87630354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).