acetic acid;4-[5-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide

C23H28N6O8S — CID 162332245

About acetic acid;4-[5-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide

acetic acid;4-[5-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide (PubChem CID 162332245) has the molecular formula C23H28N6O8S and a molecular weight of 548.58 g/mol. Its IUPAC name is acetic acid;4-[5-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide.

Molecular Properties

• Compound Name: acetic acid;4-[5-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide
• PubChem CID: 162332245
• Molecular Formula: C23H28N6O8S
• Molecular Weight: 548.58 g/mol
• Exact Mass: 548.17
• IUPAC Name: acetic acid;4-[5-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide
• SMILES: CC(=O)O.[H]/N=C(\N)c1ccc(N2CC(CN3CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC3)OC2=O)cc1
• InChI: InChI=1S/C21H24N6O6S.C2H4O2/c22-20(23)15-1-3-16(4-2-15)26-14-18(33-21(26)28)13-24-9-11-25(12-10-24)34(31,32)19-7-5-17(6-8-19)27(29)30;1-2(3)4/h1-8,18H,9-14H2,(H3,22,23);1H3,(H,3,4)
• InChIKey: RSKWFRVWYYBRHY-UHFFFAOYSA-N
• XLogP: 1.30
• TPSA: 200.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.58
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;4-[5-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide?

The IUPAC name of acetic acid;4-[5-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide (CID 162332245) is acetic acid;4-[5-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide.

What is the SMILES notation for acetic acid;4-[5-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide?

The canonical SMILES for acetic acid;4-[5-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide is CC(=O)O.[H]/N=C(\N)c1ccc(N2CC(CN3CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC3)OC2=O)cc1.

What is the InChIKey of acetic acid;4-[5-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide?

The InChIKey is RSKWFRVWYYBRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O6S.C2H4O2/c22-20(23)15-1-3-16(4-2-15)26-14-18(33-21(26)28)13-24-9-11-25(12-10-24)34(31,32)19-7-5-17(6-8-19)27(29)30;1-2(3)4/h1-8,18H,9-14H2,(H3,22,23);1H3,(H,3,4).

What are the key properties of acetic acid;4-[5-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide?

acetic acid;4-[5-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide has a molecular weight of 548.58 g/mol, XLogP of 1.30, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;4-[5-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide is sourced from PubChem (CID 162332245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).