2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

C21H14N4O9S — CID 177117705

IUPAC2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCn1c(=O)c2cc3c(=O)n(CCOc4no[n+]([O-])c4S(=O)(=O)c4ccccc4)c(=O)c3cc2c1=O
InChIInChI=1S/C21H14N4O9S/c1-23-17(26)12-9-14-15(10-13(12)18(23)27)20(29)24(19(14)28)7-8-33-16-21(25(30)34-22-16)35(31,32)11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3
InChIKeyBMPATNFYLCXUKA-UHFFFAOYSA-N
MW498.43 g/mol
LogP-1.02
Rot. Bonds6

About 2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 177117705) has the molecular formula C21H14N4O9S and a molecular weight of 498.43 g/mol. Its IUPAC name is 2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
PubChem CID177117705
Molecular FormulaC21H14N4O9S
Molecular Weight498.43 g/mol
Exact Mass498.05
IUPAC Name2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCn1c(=O)c2cc3c(=O)n(CCOc4no[n+]([O-])c4S(=O)(=O)c4ccccc4)c(=O)c3cc2c1=O
InChIInChI=1S/C21H14N4O9S/c1-23-17(26)12-9-14-15(10-13(12)18(23)27)20(29)24(19(14)28)7-8-33-16-21(25(30)34-22-16)35(31,32)11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3
InChIKeyBMPATNFYLCXUKA-UHFFFAOYSA-N
XLogP-1.02
TPSA174.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.43
LogP ≤ 5-1.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The IUPAC name of 2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 177117705) is 2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for 2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for 2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is Cn1c(=O)c2cc3c(=O)n(CCOc4no[n+]([O-])c4S(=O)(=O)c4ccccc4)c(=O)c3cc2c1=O.
What is the InChIKey of 2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The InChIKey is BMPATNFYLCXUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4O9S/c1-23-17(26)12-9-14-15(10-13(12)18(23)27)20(29)24(19(14)28)7-8-33-16-21(25(30)34-22-16)35(31,32)11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3.
What are the key properties of 2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 498.43 g/mol, XLogP of -1.02, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 177117705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).