N-[[(5S)-3-[3-fluoro-4-[4-[(E)-2-[(Z)-2-(hydroxyamino)ethenyl]but-2-enyl]sulfonylphenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C24H26FN3O6S — CID 88876043

About N-[[(5S)-3-[3-fluoro-4-[4-[(E)-2-[(Z)-2-(hydroxyamino)ethenyl]but-2-enyl]sulfonylphenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[(5S)-3-[3-fluoro-4-[4-[(E)-2-[(Z)-2-(hydroxyamino)ethenyl]but-2-enyl]sulfonylphenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 88876043) has the molecular formula C24H26FN3O6S and a molecular weight of 503.55 g/mol. Its IUPAC name is N-[[(5S)-3-[3-fluoro-4-[4-[(E)-2-[(Z)-2-(hydroxyamino)ethenyl]but-2-enyl]sulfonylphenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[(5S)-3-[3-fluoro-4-[4-[(E)-2-[(Z)-2-(hydroxyamino)ethenyl]but-2-enyl]sulfonylphenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• PubChem CID: 88876043
• Molecular Formula: C24H26FN3O6S
• Molecular Weight: 503.55 g/mol
• Exact Mass: 503.15
• IUPAC Name: N-[[(5S)-3-[3-fluoro-4-[4-[(E)-2-[(Z)-2-(hydroxyamino)ethenyl]but-2-enyl]sulfonylphenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• SMILES: C/C=C(\C=C/NO)CS(=O)(=O)c1ccc(-c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)cc1
• InChI: InChI=1S/C24H26FN3O6S/c1-3-17(10-11-27-31)15-35(32,33)21-7-4-18(5-8-21)22-9-6-19(12-23(22)25)28-14-20(34-24(28)30)13-26-16(2)29/h3-12,20,27,31H,13-15H2,1-2H3,(H,26,29)/b11-10-,17-3+/t20-/m0/s1
• InChIKey: QCFARAJNOOTEHI-BNMUZUBESA-N
• XLogP: 3.17
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.55
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[3-fluoro-4-[4-[(E)-2-[(Z)-2-(hydroxyamino)ethenyl]but-2-enyl]sulfonylphenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The IUPAC name of N-[[(5S)-3-[3-fluoro-4-[4-[(E)-2-[(Z)-2-(hydroxyamino)ethenyl]but-2-enyl]sulfonylphenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 88876043) is N-[[(5S)-3-[3-fluoro-4-[4-[(E)-2-[(Z)-2-(hydroxyamino)ethenyl]but-2-enyl]sulfonylphenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

What is the SMILES notation for N-[[(5S)-3-[3-fluoro-4-[4-[(E)-2-[(Z)-2-(hydroxyamino)ethenyl]but-2-enyl]sulfonylphenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The canonical SMILES for N-[[(5S)-3-[3-fluoro-4-[4-[(E)-2-[(Z)-2-(hydroxyamino)ethenyl]but-2-enyl]sulfonylphenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is C/C=C(\C=C/NO)CS(=O)(=O)c1ccc(-c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)cc1.

What is the InChIKey of N-[[(5S)-3-[3-fluoro-4-[4-[(E)-2-[(Z)-2-(hydroxyamino)ethenyl]but-2-enyl]sulfonylphenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The InChIKey is QCFARAJNOOTEHI-BNMUZUBESA-N. The full InChI is InChI=1S/C24H26FN3O6S/c1-3-17(10-11-27-31)15-35(32,33)21-7-4-18(5-8-21)22-9-6-19(12-23(22)25)28-14-20(34-24(28)30)13-26-16(2)29/h3-12,20,27,31H,13-15H2,1-2H3,(H,26,29)/b11-10-,17-3+/t20-/m0/s1.

What are the key properties of N-[[(5S)-3-[3-fluoro-4-[4-[(E)-2-[(Z)-2-(hydroxyamino)ethenyl]but-2-enyl]sulfonylphenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

N-[[(5S)-3-[3-fluoro-4-[4-[(E)-2-[(Z)-2-(hydroxyamino)ethenyl]but-2-enyl]sulfonylphenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 503.55 g/mol, XLogP of 3.17, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(5S)-3-[3-fluoro-4-[4-[(E)-2-[(Z)-2-(hydroxyamino)ethenyl]but-2-enyl]sulfonylphenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 88876043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).