N-[7-[3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propoxy]-6-methoxy-2-oxochromen-3-yl]acetamide

C23H21N3O10S — CID 162675741

About N-[7-[3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propoxy]-6-methoxy-2-oxochromen-3-yl]acetamide

N-[7-[3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propoxy]-6-methoxy-2-oxochromen-3-yl]acetamide (PubChem CID 162675741) has the molecular formula C23H21N3O10S and a molecular weight of 531.50 g/mol. Its IUPAC name is N-[7-[3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propoxy]-6-methoxy-2-oxochromen-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[7-[3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propoxy]-6-methoxy-2-oxochromen-3-yl]acetamide
• PubChem CID: 162675741
• Molecular Formula: C23H21N3O10S
• Molecular Weight: 531.50 g/mol
• Exact Mass: 531.09
• IUPAC Name: N-[7-[3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propoxy]-6-methoxy-2-oxochromen-3-yl]acetamide
• SMILES: COc1cc2cc(NC(C)=O)c(=O)oc2cc1OCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C23H21N3O10S/c1-14(27)24-17-11-15-12-19(32-2)20(13-18(15)35-23(17)28)33-9-6-10-34-21-22(26(29)36-25-21)37(30,31)16-7-4-3-5-8-16/h3-5,7-8,11-13H,6,9-10H2,1-2H3,(H,24,27)
• InChIKey: JODYQDGVNXKIFY-UHFFFAOYSA-N
• XLogP: 2.06
• TPSA: 174.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.50
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[7-[3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propoxy]-6-methoxy-2-oxochromen-3-yl]acetamide?

The IUPAC name of N-[7-[3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propoxy]-6-methoxy-2-oxochromen-3-yl]acetamide (CID 162675741) is N-[7-[3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propoxy]-6-methoxy-2-oxochromen-3-yl]acetamide.

What is the SMILES notation for N-[7-[3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propoxy]-6-methoxy-2-oxochromen-3-yl]acetamide?

The canonical SMILES for N-[7-[3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propoxy]-6-methoxy-2-oxochromen-3-yl]acetamide is COc1cc2cc(NC(C)=O)c(=O)oc2cc1OCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1.

What is the InChIKey of N-[7-[3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propoxy]-6-methoxy-2-oxochromen-3-yl]acetamide?

The InChIKey is JODYQDGVNXKIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O10S/c1-14(27)24-17-11-15-12-19(32-2)20(13-18(15)35-23(17)28)33-9-6-10-34-21-22(26(29)36-25-21)37(30,31)16-7-4-3-5-8-16/h3-5,7-8,11-13H,6,9-10H2,1-2H3,(H,24,27).

What are the key properties of N-[7-[3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propoxy]-6-methoxy-2-oxochromen-3-yl]acetamide?

N-[7-[3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propoxy]-6-methoxy-2-oxochromen-3-yl]acetamide has a molecular weight of 531.50 g/mol, XLogP of 2.06, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propoxy]-6-methoxy-2-oxochromen-3-yl]acetamide is sourced from PubChem (CID 162675741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).