4-aminobenzenesulfonamide;4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)benzenesulfonamide;8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione

C36H24Br2N4O9S2 — CID 160500921

IUPAC4-aminobenzenesulfonamide;4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)benzenesulfonamide;8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
SMILESNS(=O)(=O)c1ccc(N2C(=O)c3cccc4c(Br)ccc(c34)C2=O)cc1.Nc1ccc(S(N)(=O)=O)cc1.O=C1OC(=O)c2ccc(Br)c3cccc1c23
InChIInChI=1S/C18H11BrN2O4S.C12H5BrO3.C6H8N2O2S/c19-15-9-8-14-16-12(15)2-1-3-13(16)17(22)21(18(14)23)10-4-6-11(7-5-10)26(20,24)25;13-9-5-4-8-10-6(9)2-1-3-7(10)11(14)16-12(8)15;7-5-1-3-6(4-2-5)11(8,9)10/h1-9H,(H2,20,24,25);1-5H;1-4H,7H2,(H2,8,9,10)
InChIKeyQRTQDEISOKHEMG-UHFFFAOYSA-N
MW880.55 g/mol
LogP5.88
Rot. Bonds3

About 4-aminobenzenesulfonamide;4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)benzenesulfonamide;8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione

4-aminobenzenesulfonamide;4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)benzenesulfonamide;8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione (PubChem CID 160500921) has the molecular formula C36H24Br2N4O9S2 and a molecular weight of 880.55 g/mol. Its IUPAC name is 4-aminobenzenesulfonamide;4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)benzenesulfonamide;8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione.

Molecular Properties

Compound Name4-aminobenzenesulfonamide;4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)benzenesulfonamide;8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
PubChem CID160500921
Molecular FormulaC36H24Br2N4O9S2
Molecular Weight880.55 g/mol
Exact Mass877.94
IUPAC Name4-aminobenzenesulfonamide;4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)benzenesulfonamide;8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
SMILESNS(=O)(=O)c1ccc(N2C(=O)c3cccc4c(Br)ccc(c34)C2=O)cc1.Nc1ccc(S(N)(=O)=O)cc1.O=C1OC(=O)c2ccc(Br)c3cccc1c23
InChIInChI=1S/C18H11BrN2O4S.C12H5BrO3.C6H8N2O2S/c19-15-9-8-14-16-12(15)2-1-3-13(16)17(22)21(18(14)23)10-4-6-11(7-5-10)26(20,24)25;13-9-5-4-8-10-6(9)2-1-3-7(10)11(14)16-12(8)15;7-5-1-3-6(4-2-5)11(8,9)10/h1-9H,(H2,20,24,25);1-5H;1-4H,7H2,(H2,8,9,10)
InChIKeyQRTQDEISOKHEMG-UHFFFAOYSA-N
XLogP5.88
TPSA227.09 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.55
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-aminobenzenesulfonamide;4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)benzenesulfonamide;8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione with MolForge

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Related Compounds

4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)benzonitrile
CID 102171225
6-bromo-2-(3,5-dimethylphenyl)benzo[de]isoquinoline-1,3-dione
CID 102053151
2-(4-aminophenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 2396436
4-[6-(butylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]benzenesulfonamide
CID 71741249
6-bromo-2-[4-(morpholine-4-carbonyl)phenyl]benzo[de]isoquinoline-1,3-dione
CID 1221078
6-bromo-2-[4-(2,5-dithiophen-2-ylpyrrol-1-yl)phenyl]benzo[de]isoquinoline-1,3-dione
CID 102499868
8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;6-bromo-2-(2-phenylethyl)benzo[de]isoquinoline-1,3-dione;2-phenylethanamine
CID 167611366
6-amino-2-(4-chlorophenyl)benzo[de]isoquinoline-1,3-dione
CID 87393683
CID 132519977
CID 132519977
6-bromo-2-methoxybenzo[de]isoquinoline-1,3-dione
CID 4013894
methyl 4-[4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]butanoate
CID 156857041
6-bromo-2-(3-methyl-2-oxo-1H-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
CID 130472237

Frequently Asked Questions

What is the IUPAC name of 4-aminobenzenesulfonamide;4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)benzenesulfonamide;8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione?
The IUPAC name of 4-aminobenzenesulfonamide;4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)benzenesulfonamide;8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione (CID 160500921) is 4-aminobenzenesulfonamide;4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)benzenesulfonamide;8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione.
What is the SMILES notation for 4-aminobenzenesulfonamide;4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)benzenesulfonamide;8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione?
The canonical SMILES for 4-aminobenzenesulfonamide;4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)benzenesulfonamide;8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione is NS(=O)(=O)c1ccc(N2C(=O)c3cccc4c(Br)ccc(c34)C2=O)cc1.Nc1ccc(S(N)(=O)=O)cc1.O=C1OC(=O)c2ccc(Br)c3cccc1c23.
What is the InChIKey of 4-aminobenzenesulfonamide;4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)benzenesulfonamide;8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione?
The InChIKey is QRTQDEISOKHEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrN2O4S.C12H5BrO3.C6H8N2O2S/c19-15-9-8-14-16-12(15)2-1-3-13(16)17(22)21(18(14)23)10-4-6-11(7-5-10)26(20,24)25;13-9-5-4-8-10-6(9)2-1-3-7(10)11(14)16-12(8)15;7-5-1-3-6(4-2-5)11(8,9)10/h1-9H,(H2,20,24,25);1-5H;1-4H,7H2,(H2,8,9,10).
What are the key properties of 4-aminobenzenesulfonamide;4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)benzenesulfonamide;8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione?
4-aminobenzenesulfonamide;4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)benzenesulfonamide;8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione has a molecular weight of 880.55 g/mol, XLogP of 5.88, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobenzenesulfonamide;4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)benzenesulfonamide;8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione is sourced from PubChem (CID 160500921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).