5-aminoperoxysulfanyl-9-(trioxidanylsulfanyl)acenaphthyleno[1,2-b]quinoxaline-2-carboxamide;ethane

C21H18N4O6S2 — CID 159752837

IUPAC5-aminoperoxysulfanyl-9-(trioxidanylsulfanyl)acenaphthyleno[1,2-b]quinoxaline-2-carboxamide;ethane
SMILESCC.NOOSc1cc2c3c(cc(C(N)=O)cc3c1)-c1nc3ccc(SOOO)cc3nc1-2
InChIInChI=1S/C19H12N4O6S2.C2H6/c20-19(24)9-3-8-4-11(31-28-26-21)6-13-16(8)12(5-9)17-18(13)23-15-7-10(30-29-27-25)1-2-14(15)22-17;1-2/h1-7,25H,21H2,(H2,20,24);1-2H3
InChIKeyNDWFFEWQNSOXQY-UHFFFAOYSA-N
MW486.53 g/mol
LogP4.81
Rot. Bonds7

About 5-aminoperoxysulfanyl-9-(trioxidanylsulfanyl)acenaphthyleno[1,2-b]quinoxaline-2-carboxamide;ethane

5-aminoperoxysulfanyl-9-(trioxidanylsulfanyl)acenaphthyleno[1,2-b]quinoxaline-2-carboxamide;ethane (PubChem CID 159752837) has the molecular formula C21H18N4O6S2 and a molecular weight of 486.53 g/mol. Its IUPAC name is 5-aminoperoxysulfanyl-9-(trioxidanylsulfanyl)acenaphthyleno[1,2-b]quinoxaline-2-carboxamide;ethane.

Molecular Properties

Compound Name5-aminoperoxysulfanyl-9-(trioxidanylsulfanyl)acenaphthyleno[1,2-b]quinoxaline-2-carboxamide;ethane
PubChem CID159752837
Molecular FormulaC21H18N4O6S2
Molecular Weight486.53 g/mol
Exact Mass486.07
IUPAC Name5-aminoperoxysulfanyl-9-(trioxidanylsulfanyl)acenaphthyleno[1,2-b]quinoxaline-2-carboxamide;ethane
SMILESCC.NOOSc1cc2c3c(cc(C(N)=O)cc3c1)-c1nc3ccc(SOOO)cc3nc1-2
InChIInChI=1S/C19H12N4O6S2.C2H6/c20-19(24)9-3-8-4-11(31-28-26-21)6-13-16(8)12(5-9)17-18(13)23-15-7-10(30-29-27-25)1-2-14(15)22-17;1-2/h1-7,25H,21H2,(H2,20,24);1-2H3
InChIKeyNDWFFEWQNSOXQY-UHFFFAOYSA-N
XLogP4.81
TPSA152.04 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.53
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-aminoperoxysulfanyl-9-(trioxidanylsulfanyl)acenaphthyleno[1,2-b]quinoxaline-2-carboxamide;ethane?
The IUPAC name of 5-aminoperoxysulfanyl-9-(trioxidanylsulfanyl)acenaphthyleno[1,2-b]quinoxaline-2-carboxamide;ethane (CID 159752837) is 5-aminoperoxysulfanyl-9-(trioxidanylsulfanyl)acenaphthyleno[1,2-b]quinoxaline-2-carboxamide;ethane.
What is the SMILES notation for 5-aminoperoxysulfanyl-9-(trioxidanylsulfanyl)acenaphthyleno[1,2-b]quinoxaline-2-carboxamide;ethane?
The canonical SMILES for 5-aminoperoxysulfanyl-9-(trioxidanylsulfanyl)acenaphthyleno[1,2-b]quinoxaline-2-carboxamide;ethane is CC.NOOSc1cc2c3c(cc(C(N)=O)cc3c1)-c1nc3ccc(SOOO)cc3nc1-2.
What is the InChIKey of 5-aminoperoxysulfanyl-9-(trioxidanylsulfanyl)acenaphthyleno[1,2-b]quinoxaline-2-carboxamide;ethane?
The InChIKey is NDWFFEWQNSOXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N4O6S2.C2H6/c20-19(24)9-3-8-4-11(31-28-26-21)6-13-16(8)12(5-9)17-18(13)23-15-7-10(30-29-27-25)1-2-14(15)22-17;1-2/h1-7,25H,21H2,(H2,20,24);1-2H3.
What are the key properties of 5-aminoperoxysulfanyl-9-(trioxidanylsulfanyl)acenaphthyleno[1,2-b]quinoxaline-2-carboxamide;ethane?
5-aminoperoxysulfanyl-9-(trioxidanylsulfanyl)acenaphthyleno[1,2-b]quinoxaline-2-carboxamide;ethane has a molecular weight of 486.53 g/mol, XLogP of 4.81, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-aminoperoxysulfanyl-9-(trioxidanylsulfanyl)acenaphthyleno[1,2-b]quinoxaline-2-carboxamide;ethane is sourced from PubChem (CID 159752837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).