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

C25H21N5O2S — CID 1420414

IUPAC[3-(3-benzylimidazol-3-ium-1-yl)quinoxalin-2-yl]-(4-methylphenyl)sulfonylazanide
SMILESCc1ccc(S(=O)(=O)[N-]c2nc3ccccc3nc2-n2cc[n+](Cc3ccccc3)c2)cc1
InChIInChI=1S/C25H21N5O2S/c1-19-11-13-21(14-12-19)33(31,32)28-24-25(27-23-10-6-5-9-22(23)26-24)30-16-15-29(18-30)17-20-7-3-2-4-8-20/h2-16,18H,17H2,1H3
InChIKeyHRFVQRBZPVWHJN-UHFFFAOYSA-N
MW455.54 g/mol
LogP4.46
Rot. Bonds6

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

[3-(3-benzylimidazol-3-ium-1-yl)quinoxalin-2-yl]-(4-methylphenyl)sulfonylazanide (PubChem CID 1420414) has the molecular formula C25H21N5O2S and a molecular weight of 455.54 g/mol. Its IUPAC name is [3-(3-benzylimidazol-3-ium-1-yl)quinoxalin-2-yl]-(4-methylphenyl)sulfonylazanide.

Molecular Properties

Compound Name[3-(3-benzylimidazol-3-ium-1-yl)quinoxalin-2-yl]-(4-methylphenyl)sulfonylazanide
PubChem CID1420414
Molecular FormulaC25H21N5O2S
Molecular Weight455.54 g/mol
Exact Mass455.14
IUPAC Name[3-(3-benzylimidazol-3-ium-1-yl)quinoxalin-2-yl]-(4-methylphenyl)sulfonylazanide
SMILESCc1ccc(S(=O)(=O)[N-]c2nc3ccccc3nc2-n2cc[n+](Cc3ccccc3)c2)cc1
InChIInChI=1S/C25H21N5O2S/c1-19-11-13-21(14-12-19)33(31,32)28-24-25(27-23-10-6-5-9-22(23)26-24)30-16-15-29(18-30)17-20-7-3-2-4-8-20/h2-16,18H,17H2,1H3
InChIKeyHRFVQRBZPVWHJN-UHFFFAOYSA-N
XLogP4.46
TPSA82.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 54.46
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-methylphenyl)sulfonylazanide?
The IUPAC name of [3-(3-benzylimidazol-3-ium-1-yl)quinoxalin-2-yl]-(4-methylphenyl)sulfonylazanide (CID 1420414) is [3-(3-benzylimidazol-3-ium-1-yl)quinoxalin-2-yl]-(4-methylphenyl)sulfonylazanide.
What is the SMILES notation for [3-(3-benzylimidazol-3-ium-1-yl)quinoxalin-2-yl]-(4-methylphenyl)sulfonylazanide?
The canonical SMILES for [3-(3-benzylimidazol-3-ium-1-yl)quinoxalin-2-yl]-(4-methylphenyl)sulfonylazanide is Cc1ccc(S(=O)(=O)[N-]c2nc3ccccc3nc2-n2cc[n+](Cc3ccccc3)c2)cc1.
What is the InChIKey of [3-(3-benzylimidazol-3-ium-1-yl)quinoxalin-2-yl]-(4-methylphenyl)sulfonylazanide?
The InChIKey is HRFVQRBZPVWHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O2S/c1-19-11-13-21(14-12-19)33(31,32)28-24-25(27-23-10-6-5-9-22(23)26-24)30-16-15-29(18-30)17-20-7-3-2-4-8-20/h2-16,18H,17H2,1H3.
What are the key properties of [3-(3-benzylimidazol-3-ium-1-yl)quinoxalin-2-yl]-(4-methylphenyl)sulfonylazanide?
[3-(3-benzylimidazol-3-ium-1-yl)quinoxalin-2-yl]-(4-methylphenyl)sulfonylazanide has a molecular weight of 455.54 g/mol, XLogP of 4.46, 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-methylphenyl)sulfonylazanide is sourced from PubChem (CID 1420414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).