[3-(3-benzylimidazol-3-ium-1-yl)quinoxalin-2-yl]-(4-bromophenyl)sulfonylazanide

C24H18BrN5O2S — CID 1394903

IUPAC[3-(3-benzylimidazol-3-ium-1-yl)quinoxalin-2-yl]-(4-bromophenyl)sulfonylazanide
SMILESO=S(=O)([N-]c1nc2ccccc2nc1-n1cc[n+](Cc2ccccc2)c1)c1ccc(Br)cc1
InChIInChI=1S/C24H18BrN5O2S/c25-19-10-12-20(13-11-19)33(31,32)28-23-24(27-22-9-5-4-8-21(22)26-23)30-15-14-29(17-30)16-18-6-2-1-3-7-18/h1-15,17H,16H2
InChIKeyWKPKNTGDKSQFAW-UHFFFAOYSA-N
MW520.41 g/mol
LogP4.91
Rot. Bonds6

About [3-(3-benzylimidazol-3-ium-1-yl)quinoxalin-2-yl]-(4-bromophenyl)sulfonylazanide

[3-(3-benzylimidazol-3-ium-1-yl)quinoxalin-2-yl]-(4-bromophenyl)sulfonylazanide (PubChem CID 1394903) has the molecular formula C24H18BrN5O2S and a molecular weight of 520.41 g/mol. Its IUPAC name is [3-(3-benzylimidazol-3-ium-1-yl)quinoxalin-2-yl]-(4-bromophenyl)sulfonylazanide.

Molecular Properties

Compound Name[3-(3-benzylimidazol-3-ium-1-yl)quinoxalin-2-yl]-(4-bromophenyl)sulfonylazanide
PubChem CID1394903
Molecular FormulaC24H18BrN5O2S
Molecular Weight520.41 g/mol
Exact Mass519.04
IUPAC Name[3-(3-benzylimidazol-3-ium-1-yl)quinoxalin-2-yl]-(4-bromophenyl)sulfonylazanide
SMILESO=S(=O)([N-]c1nc2ccccc2nc1-n1cc[n+](Cc2ccccc2)c1)c1ccc(Br)cc1
InChIInChI=1S/C24H18BrN5O2S/c25-19-10-12-20(13-11-19)33(31,32)28-23-24(27-22-9-5-4-8-21(22)26-23)30-15-14-29(17-30)16-18-6-2-1-3-7-18/h1-15,17H,16H2
InChIKeyWKPKNTGDKSQFAW-UHFFFAOYSA-N
XLogP4.91
TPSA82.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.41
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(3-benzylimidazol-3-ium-1-yl)quinoxalin-2-yl]-(4-bromophenyl)sulfonylazanide?
The IUPAC name of [3-(3-benzylimidazol-3-ium-1-yl)quinoxalin-2-yl]-(4-bromophenyl)sulfonylazanide (CID 1394903) is [3-(3-benzylimidazol-3-ium-1-yl)quinoxalin-2-yl]-(4-bromophenyl)sulfonylazanide.
What is the SMILES notation for [3-(3-benzylimidazol-3-ium-1-yl)quinoxalin-2-yl]-(4-bromophenyl)sulfonylazanide?
The canonical SMILES for [3-(3-benzylimidazol-3-ium-1-yl)quinoxalin-2-yl]-(4-bromophenyl)sulfonylazanide is O=S(=O)([N-]c1nc2ccccc2nc1-n1cc[n+](Cc2ccccc2)c1)c1ccc(Br)cc1.
What is the InChIKey of [3-(3-benzylimidazol-3-ium-1-yl)quinoxalin-2-yl]-(4-bromophenyl)sulfonylazanide?
The InChIKey is WKPKNTGDKSQFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrN5O2S/c25-19-10-12-20(13-11-19)33(31,32)28-23-24(27-22-9-5-4-8-21(22)26-23)30-15-14-29(17-30)16-18-6-2-1-3-7-18/h1-15,17H,16H2.
What are the key properties of [3-(3-benzylimidazol-3-ium-1-yl)quinoxalin-2-yl]-(4-bromophenyl)sulfonylazanide?
[3-(3-benzylimidazol-3-ium-1-yl)quinoxalin-2-yl]-(4-bromophenyl)sulfonylazanide has a molecular weight of 520.41 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-benzylimidazol-3-ium-1-yl)quinoxalin-2-yl]-(4-bromophenyl)sulfonylazanide is sourced from PubChem (CID 1394903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).