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

C25H26N7O6S2+ — CID 53297078

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

N-[4-[[3-cyclopropyl-4-oxo-5-[2-oxo-2-(4-sulfamoylanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzamide (PubChem CID 53297078) has the molecular formula C25H26N7O6S2+ and a molecular weight of 584.66 g/mol. Its IUPAC name is N-[4-[[3-cyclopropyl-4-oxo-5-[2-oxo-2-(4-sulfamoylanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzamide.

Molecular Properties

• Compound Name: N-[4-[[3-cyclopropyl-4-oxo-5-[2-oxo-2-(4-sulfamoylanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzamide
• PubChem CID: 53297078
• Molecular Formula: C25H26N7O6S2+
• Molecular Weight: 584.66 g/mol
• Exact Mass: 584.14
• IUPAC Name: N-[4-[[3-cyclopropyl-4-oxo-5-[2-oxo-2-(4-sulfamoylanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzamide
• SMILES: C[n+]1noc(NC(=O)c2ccccc2)c1CN1C(=S)N(C2CC2)C(=O)C1CC(=O)Nc1ccc(S(N)(=O)=O)cc1
• InChI: InChI=1S/C25H25N7O6S2/c1-30-20(23(38-29-30)28-22(34)15-5-3-2-4-6-15)14-31-19(24(35)32(25(31)39)17-9-10-17)13-21(33)27-16-7-11-18(12-8-16)40(26,36)37/h2-8,11-12,17,19H,9-10,13-14H2,1H3,(H3-,26,27,28,29,33,34,36,37)/p+1
• InChIKey: BPVFBTXXAIHBBZ-UHFFFAOYSA-O
• XLogP: 0.89
• TPSA: 171.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.66
LogP ≤ 5	0.89
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-[4-[[3-cyclopropyl-4-oxo-5-[2-oxo-2-(4-sulfamoylanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzamide?

The IUPAC name of N-[4-[[3-cyclopropyl-4-oxo-5-[2-oxo-2-(4-sulfamoylanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzamide (CID 53297078) is N-[4-[[3-cyclopropyl-4-oxo-5-[2-oxo-2-(4-sulfamoylanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzamide.

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

The canonical SMILES for N-[4-[[3-cyclopropyl-4-oxo-5-[2-oxo-2-(4-sulfamoylanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzamide is C[n+]1noc(NC(=O)c2ccccc2)c1CN1C(=S)N(C2CC2)C(=O)C1CC(=O)Nc1ccc(S(N)(=O)=O)cc1.

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

The InChIKey is BPVFBTXXAIHBBZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H25N7O6S2/c1-30-20(23(38-29-30)28-22(34)15-5-3-2-4-6-15)14-31-19(24(35)32(25(31)39)17-9-10-17)13-21(33)27-16-7-11-18(12-8-16)40(26,36)37/h2-8,11-12,17,19H,9-10,13-14H2,1H3,(H3-,26,27,28,29,33,34,36,37)/p+1.

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

N-[4-[[3-cyclopropyl-4-oxo-5-[2-oxo-2-(4-sulfamoylanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzamide has a molecular weight of 584.66 g/mol, XLogP of 0.89, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[3-cyclopropyl-4-oxo-5-[2-oxo-2-(4-sulfamoylanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzamide is sourced from PubChem (CID 53297078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).