4-(benzenesulfonyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxamide;4-[(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methoxy]-2-hydroxybenzoic acid;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl acetate;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl benzoate;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl 4-fluorobenzoate;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl 2-hydroxybenzoate;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl 3-hydroxybenzoate;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl 4-hydroxybenzoate;(4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl acetate

C87H72FN27O49S — CID 158806251

About 4-(benzenesulfonyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxamide;4-[(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methoxy]-2-hydroxybenzoic acid;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl acetate;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl benzoate;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl 4-fluorobenzoate;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl 2-hydroxybenzoate;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl 3-hydroxybenzoate;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl 4-hydroxybenzoate;(4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl acetate

4-(benzenesulfonyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxamide;4-[(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methoxy]-2-hydroxybenzoic acid;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl acetate;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl benzoate;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl 4-fluorobenzoate;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl 2-hydroxybenzoate;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl 3-hydroxybenzoate;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl 4-hydroxybenzoate;(4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl acetate (PubChem CID 158806251) has the molecular formula C87H72FN27O49S and a molecular weight of 2330.74 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxamide;4-[(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methoxy]-2-hydroxybenzoic acid;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl acetate;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl benzoate;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl 4-fluorobenzoate;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl 2-hydroxybenzoate;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl 3-hydroxybenzoate;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl 4-hydroxybenzoate;(4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl acetate.

Molecular Properties

• Compound Name: 4-(benzenesulfonyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxamide;4-[(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methoxy]-2-hydroxybenzoic acid;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl acetate;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl benzoate;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl 4-fluorobenzoate;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl 2-hydroxybenzoate;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl 3-hydroxybenzoate;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl 4-hydroxybenzoate;(4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl acetate
• PubChem CID: 158806251
• Molecular Formula: C87H72FN27O49S
• Molecular Weight: 2330.74 g/mol
• Exact Mass: 2329.37
• IUPAC Name: 4-(benzenesulfonyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxamide;4-[(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methoxy]-2-hydroxybenzoic acid;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl acetate;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl benzoate;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl 4-fluorobenzoate;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl 2-hydroxybenzoate;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl 3-hydroxybenzoate;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl 4-hydroxybenzoate;(4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl acetate
• SMILES: CC(=O)OCc1no[n+]([O-])c1C#N.CC(=O)OCc1no[n+]([O-])c1C(N)=O.NC(=O)c1c(COC(=O)c2ccc(F)cc2)no[n+]1[O-].NC(=O)c1c(COC(=O)c2ccc(O)cc2)no[n+]1[O-].NC(=O)c1c(COC(=O)c2cccc(O)c2)no[n+]1[O-].NC(=O)c1c(COC(=O)c2ccccc2)no[n+]1[O-].NC(=O)c1c(COC(=O)c2ccccc2O)no[n+]1[O-].NC(=O)c1c(COc2ccc(C(=O)O)c(O)c2)no[n+]1[O-].NC(=O)c1c(S(=O)(=O)c2ccccc2)no[n+]1[O-]
• InChI: InChI=1S/C11H8FN3O5.C11H9N3O7.3C11H9N3O6.C11H9N3O5.C9H7N3O5S.C6H7N3O5.C6H5N3O4/c12-7-3-1-6(2-4-7)11(17)19-5-8-9(10(13)16)15(18)20-14-8;12-10(16)9-7(13-21-14(9)19)4-20-5-1-2-6(11(17)18)8(15)3-5;12-10(16)9-8(13-20-14(9)18)5-19-11(17)6-1-3-7(15)4-2-6;12-10(16)9-8(13-20-14(9)18)5-19-11(17)6-2-1-3-7(15)4-6;12-10(16)9-7(13-20-14(9)18)5-19-11(17)6-3-1-2-4-8(6)15;12-10(15)9-8(13-19-14(9)17)6-18-11(16)7-4-2-1-3-5-7;10-8(13)7-9(11-17-12(7)14)18(15,16)6-4-2-1-3-5-6;1-3(10)13-2-4-5(6(7)11)9(12)14-8-4;1-4(10)12-3-5-6(2-7)9(11)13-8-5/h1-4H,5H2,(H2,13,16);1-3,15H,4H2,(H2,12,16)(H,17,18);3*1-4,15H,5H2,(H2,12,16);1-5H,6H2,(H2,12,15);1-5H,(H2,10,13);2H2,1H3,(H2,7,11);3H2,1H3
• InChIKey: IUCPAAMAKDICAG-UHFFFAOYSA-N
• XLogP: -5.58
• TPSA: 1190.93 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 58
• Rotatable Bonds: 33
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2330.74
LogP ≤ 5	-5.58
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	58

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxamide;4-[(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methoxy]-2-hydroxybenzoic acid;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl acetate;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl benzoate;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl 4-fluorobenzoate;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl 2-hydroxybenzoate;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl 3-hydroxybenzoate;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl 4-hydroxybenzoate;(4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl acetate?

The IUPAC name of 4-(benzenesulfonyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxamide;4-[(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methoxy]-2-hydroxybenzoic acid;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl acetate;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl benzoate;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl 4-fluorobenzoate;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl 2-hydroxybenzoate;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl 3-hydroxybenzoate;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl 4-hydroxybenzoate;(4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl acetate (CID 158806251) is 4-(benzenesulfonyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxamide;4-[(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methoxy]-2-hydroxybenzoic acid;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl acetate;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl benzoate;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl 4-fluorobenzoate;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl 2-hydroxybenzoate;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl 3-hydroxybenzoate;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl 4-hydroxybenzoate;(4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl acetate.

What is the SMILES notation for 4-(benzenesulfonyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxamide;4-[(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methoxy]-2-hydroxybenzoic acid;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl acetate;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl benzoate;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl 4-fluorobenzoate;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl 2-hydroxybenzoate;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl 3-hydroxybenzoate;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl 4-hydroxybenzoate;(4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl acetate?

The canonical SMILES for 4-(benzenesulfonyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxamide;4-[(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methoxy]-2-hydroxybenzoic acid;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl acetate;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl benzoate;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl 4-fluorobenzoate;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl 2-hydroxybenzoate;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl 3-hydroxybenzoate;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl 4-hydroxybenzoate;(4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl acetate is CC(=O)OCc1no[n+]([O-])c1C#N.CC(=O)OCc1no[n+]([O-])c1C(N)=O.NC(=O)c1c(COC(=O)c2ccc(F)cc2)no[n+]1[O-].NC(=O)c1c(COC(=O)c2ccc(O)cc2)no[n+]1[O-].NC(=O)c1c(COC(=O)c2cccc(O)c2)no[n+]1[O-].NC(=O)c1c(COC(=O)c2ccccc2)no[n+]1[O-].NC(=O)c1c(COC(=O)c2ccccc2O)no[n+]1[O-].NC(=O)c1c(COc2ccc(C(=O)O)c(O)c2)no[n+]1[O-].NC(=O)c1c(S(=O)(=O)c2ccccc2)no[n+]1[O-].

What is the InChIKey of 4-(benzenesulfonyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxamide;4-[(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methoxy]-2-hydroxybenzoic acid;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl acetate;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl benzoate;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl 4-fluorobenzoate;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl 2-hydroxybenzoate;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl 3-hydroxybenzoate;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl 4-hydroxybenzoate;(4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl acetate?

The InChIKey is IUCPAAMAKDICAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FN3O5.C11H9N3O7.3C11H9N3O6.C11H9N3O5.C9H7N3O5S.C6H7N3O5.C6H5N3O4/c12-7-3-1-6(2-4-7)11(17)19-5-8-9(10(13)16)15(18)20-14-8;12-10(16)9-7(13-21-14(9)19)4-20-5-1-2-6(11(17)18)8(15)3-5;12-10(16)9-8(13-20-14(9)18)5-19-11(17)6-1-3-7(15)4-2-6;12-10(16)9-8(13-20-14(9)18)5-19-11(17)6-2-1-3-7(15)4-6;12-10(16)9-7(13-20-14(9)18)5-19-11(17)6-3-1-2-4-8(6)15;12-10(15)9-8(13-19-14(9)17)6-18-11(16)7-4-2-1-3-5-7;10-8(13)7-9(11-17-12(7)14)18(15,16)6-4-2-1-3-5-6;1-3(10)13-2-4-5(6(7)11)9(12)14-8-4;1-4(10)12-3-5-6(2-7)9(11)13-8-5/h1-4H,5H2,(H2,13,16);1-3,15H,4H2,(H2,12,16)(H,17,18);3*1-4,15H,5H2,(H2,12,16);1-5H,6H2,(H2,12,15);1-5H,(H2,10,13);2H2,1H3,(H2,7,11);3H2,1H3.

What are the key properties of 4-(benzenesulfonyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxamide;4-[(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methoxy]-2-hydroxybenzoic acid;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl acetate;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl benzoate;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl 4-fluorobenzoate;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl 2-hydroxybenzoate;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl 3-hydroxybenzoate;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl 4-hydroxybenzoate;(4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl acetate?

4-(benzenesulfonyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxamide;4-[(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methoxy]-2-hydroxybenzoic acid;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl acetate;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl benzoate;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl 4-fluorobenzoate;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl 2-hydroxybenzoate;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl 3-hydroxybenzoate;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl 4-hydroxybenzoate;(4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl acetate has a molecular weight of 2330.74 g/mol, XLogP of -5.58, 33 rotatable bonds, 13 hydrogen bond donors, and 58 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(benzenesulfonyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxamide;4-[(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methoxy]-2-hydroxybenzoic acid;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl acetate;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl benzoate;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl 4-fluorobenzoate;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl 2-hydroxybenzoate;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl 3-hydroxybenzoate;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl 4-hydroxybenzoate;(4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl acetate is sourced from PubChem (CID 158806251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).