N-[3-methyl-4-[[3-methyl-4-oxo-5-[2-oxo-2-(4-sulfamoylanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]methyl]oxadiazol-3-ium-5-yl]benzamide

C23H24N7O6S2+ — CID 53297132

About N-[3-methyl-4-[[3-methyl-4-oxo-5-[2-oxo-2-(4-sulfamoylanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]methyl]oxadiazol-3-ium-5-yl]benzamide

N-[3-methyl-4-[[3-methyl-4-oxo-5-[2-oxo-2-(4-sulfamoylanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]methyl]oxadiazol-3-ium-5-yl]benzamide (PubChem CID 53297132) has the molecular formula C23H24N7O6S2+ and a molecular weight of 558.62 g/mol. Its IUPAC name is N-[3-methyl-4-[[3-methyl-4-oxo-5-[2-oxo-2-(4-sulfamoylanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]methyl]oxadiazol-3-ium-5-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-methyl-4-[[3-methyl-4-oxo-5-[2-oxo-2-(4-sulfamoylanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]methyl]oxadiazol-3-ium-5-yl]benzamide
• PubChem CID: 53297132
• Molecular Formula: C23H24N7O6S2+
• Molecular Weight: 558.62 g/mol
• Exact Mass: 558.12
• IUPAC Name: N-[3-methyl-4-[[3-methyl-4-oxo-5-[2-oxo-2-(4-sulfamoylanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]methyl]oxadiazol-3-ium-5-yl]benzamide
• SMILES: CN1C(=O)C(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)N(Cc2c(NC(=O)c3ccccc3)on[n+]2C)C1=S
• InChI: InChI=1S/C23H23N7O6S2/c1-28-22(33)17(12-19(31)25-15-8-10-16(11-9-15)38(24,34)35)30(23(28)37)13-18-21(36-27-29(18)2)26-20(32)14-6-4-3-5-7-14/h3-11,17H,12-13H2,1-2H3,(H3-,24,25,26,27,31,32,34,35)/p+1
• InChIKey: OJMFZKGVEHRCCO-UHFFFAOYSA-O
• XLogP: 0.36
• TPSA: 171.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.62
LogP ≤ 5	0.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-4-[[3-methyl-4-oxo-5-[2-oxo-2-(4-sulfamoylanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]methyl]oxadiazol-3-ium-5-yl]benzamide?

The IUPAC name of N-[3-methyl-4-[[3-methyl-4-oxo-5-[2-oxo-2-(4-sulfamoylanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]methyl]oxadiazol-3-ium-5-yl]benzamide (CID 53297132) is N-[3-methyl-4-[[3-methyl-4-oxo-5-[2-oxo-2-(4-sulfamoylanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]methyl]oxadiazol-3-ium-5-yl]benzamide.

What is the SMILES notation for N-[3-methyl-4-[[3-methyl-4-oxo-5-[2-oxo-2-(4-sulfamoylanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]methyl]oxadiazol-3-ium-5-yl]benzamide?

The canonical SMILES for N-[3-methyl-4-[[3-methyl-4-oxo-5-[2-oxo-2-(4-sulfamoylanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]methyl]oxadiazol-3-ium-5-yl]benzamide is CN1C(=O)C(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)N(Cc2c(NC(=O)c3ccccc3)on[n+]2C)C1=S.

What is the InChIKey of N-[3-methyl-4-[[3-methyl-4-oxo-5-[2-oxo-2-(4-sulfamoylanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]methyl]oxadiazol-3-ium-5-yl]benzamide?

The InChIKey is OJMFZKGVEHRCCO-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H23N7O6S2/c1-28-22(33)17(12-19(31)25-15-8-10-16(11-9-15)38(24,34)35)30(23(28)37)13-18-21(36-27-29(18)2)26-20(32)14-6-4-3-5-7-14/h3-11,17H,12-13H2,1-2H3,(H3-,24,25,26,27,31,32,34,35)/p+1.

What are the key properties of N-[3-methyl-4-[[3-methyl-4-oxo-5-[2-oxo-2-(4-sulfamoylanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]methyl]oxadiazol-3-ium-5-yl]benzamide?

N-[3-methyl-4-[[3-methyl-4-oxo-5-[2-oxo-2-(4-sulfamoylanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]methyl]oxadiazol-3-ium-5-yl]benzamide has a molecular weight of 558.62 g/mol, XLogP of 0.36, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-methyl-4-[[3-methyl-4-oxo-5-[2-oxo-2-(4-sulfamoylanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]methyl]oxadiazol-3-ium-5-yl]benzamide is sourced from PubChem (CID 53297132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).