4-bromo-N-(3-isoquinolin-2-ium-2-ylquinoxalin-2-yl)benzenesulfonamide

C23H16BrN4O2S+ — CID 2320587

IUPAC4-bromo-N-(3-isoquinolin-2-ium-2-ylquinoxalin-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nc2ccccc2nc1-[n+]1ccc2ccccc2c1)c1ccc(Br)cc1
InChIInChI=1S/C23H16BrN4O2S/c24-18-9-11-19(12-10-18)31(29,30)27-22-23(26-21-8-4-3-7-20(21)25-22)28-14-13-16-5-1-2-6-17(16)15-28/h1-15H,(H,25,27)/q+1
InChIKeyFPRAFKHBFJFYEP-UHFFFAOYSA-N
MW492.38 g/mol
LogP4.62
Rot. Bonds4

About 4-bromo-N-(3-isoquinolin-2-ium-2-ylquinoxalin-2-yl)benzenesulfonamide

4-bromo-N-(3-isoquinolin-2-ium-2-ylquinoxalin-2-yl)benzenesulfonamide (PubChem CID 2320587) has the molecular formula C23H16BrN4O2S+ and a molecular weight of 492.38 g/mol. Its IUPAC name is 4-bromo-N-(3-isoquinolin-2-ium-2-ylquinoxalin-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-(3-isoquinolin-2-ium-2-ylquinoxalin-2-yl)benzenesulfonamide
PubChem CID2320587
Molecular FormulaC23H16BrN4O2S+
Molecular Weight492.38 g/mol
Exact Mass491.02
IUPAC Name4-bromo-N-(3-isoquinolin-2-ium-2-ylquinoxalin-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nc2ccccc2nc1-[n+]1ccc2ccccc2c1)c1ccc(Br)cc1
InChIInChI=1S/C23H16BrN4O2S/c24-18-9-11-19(12-10-18)31(29,30)27-22-23(26-21-8-4-3-7-20(21)25-22)28-14-13-16-5-1-2-6-17(16)15-28/h1-15H,(H,25,27)/q+1
InChIKeyFPRAFKHBFJFYEP-UHFFFAOYSA-N
XLogP4.62
TPSA75.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.38
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[3-(3-methylpyridin-1-ium-1-yl)quinoxalin-2-yl]benzenesulfonamide
CID 3656930
4-bromo-N-[3-(3,5-dimethylanilino)quinoxalin-2-yl]benzenesulfonamide
CID 25047150
4-bromo-N-[3-[(4-fluorophenyl)methylamino]quinoxalin-2-yl]benzenesulfonamide
CID 25045627
4-chloro-N-[3-(4-cyclohex-3-en-1-ylpyridin-1-ium-1-yl)quinoxalin-2-yl]benzenesulfonamide
CID 3766303
4-bromo-N-[3-(4-methoxyanilino)quinoxalin-2-yl]benzenesulfonamide
CID 2837515
4-bromo-N-[3-(pyridin-4-ylmethoxy)quinoxalin-2-yl]benzenesulfonamide
CID 23075921
4-bromo-N-[3-(4-phenylpiperazin-1-yl)quinoxalin-2-yl]benzenesulfonamide
CID 25037574
4-bromo-N-[3-(2,4-dimethylanilino)quinoxalin-2-yl]benzenesulfonamide
CID 25046088
N-[3-(4-bromoanilino)quinoxalin-2-yl]-3,4-dimethylbenzenesulfonamide
CID 1383319
N-[3-(1,3-benzodioxol-5-ylmethylamino)quinoxalin-2-yl]-4-bromobenzenesulfonamide
CID 4083209
4-bromo-N-[4-[(4-bromophenyl)sulfonylamino]naphthalen-1-yl]benzenesulfonamide
CID 5259114
N-[3-[3-(hydroxymethyl)pyridin-1-ium-1-yl]quinoxalin-2-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 2410708

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3-isoquinolin-2-ium-2-ylquinoxalin-2-yl)benzenesulfonamide?
The IUPAC name of 4-bromo-N-(3-isoquinolin-2-ium-2-ylquinoxalin-2-yl)benzenesulfonamide (CID 2320587) is 4-bromo-N-(3-isoquinolin-2-ium-2-ylquinoxalin-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-(3-isoquinolin-2-ium-2-ylquinoxalin-2-yl)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-(3-isoquinolin-2-ium-2-ylquinoxalin-2-yl)benzenesulfonamide is O=S(=O)(Nc1nc2ccccc2nc1-[n+]1ccc2ccccc2c1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-(3-isoquinolin-2-ium-2-ylquinoxalin-2-yl)benzenesulfonamide?
The InChIKey is FPRAFKHBFJFYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrN4O2S/c24-18-9-11-19(12-10-18)31(29,30)27-22-23(26-21-8-4-3-7-20(21)25-22)28-14-13-16-5-1-2-6-17(16)15-28/h1-15H,(H,25,27)/q+1.
What are the key properties of 4-bromo-N-(3-isoquinolin-2-ium-2-ylquinoxalin-2-yl)benzenesulfonamide?
4-bromo-N-(3-isoquinolin-2-ium-2-ylquinoxalin-2-yl)benzenesulfonamide has a molecular weight of 492.38 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3-isoquinolin-2-ium-2-ylquinoxalin-2-yl)benzenesulfonamide is sourced from PubChem (CID 2320587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).