N-[3-(3,5-dimethylpyridin-1-ium-1-yl)quinoxalin-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide

C21H17N6O2S2+ — CID 2002674

IUPACN-[3-(3,5-dimethylpyridin-1-ium-1-yl)quinoxalin-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCc1cc(C)c[n+](-c2nc3ccccc3nc2NS(=O)(=O)c2cccc3nsnc23)c1
InChIInChI=1S/C21H17N6O2S2/c1-13-10-14(2)12-27(11-13)21-20(22-15-6-3-4-7-16(15)23-21)26-31(28,29)18-9-5-8-17-19(18)25-30-24-17/h3-12H,1-2H3,(H,22,26)/q+1
InChIKeyDCBYNYMVERMRIM-UHFFFAOYSA-N
MW449.54 g/mol
LogP3.33
Rot. Bonds4

About N-[3-(3,5-dimethylpyridin-1-ium-1-yl)quinoxalin-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide

N-[3-(3,5-dimethylpyridin-1-ium-1-yl)quinoxalin-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 2002674) has the molecular formula C21H17N6O2S2+ and a molecular weight of 449.54 g/mol. Its IUPAC name is N-[3-(3,5-dimethylpyridin-1-ium-1-yl)quinoxalin-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[3-(3,5-dimethylpyridin-1-ium-1-yl)quinoxalin-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID2002674
Molecular FormulaC21H17N6O2S2+
Molecular Weight449.54 g/mol
Exact Mass449.08
IUPAC NameN-[3-(3,5-dimethylpyridin-1-ium-1-yl)quinoxalin-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCc1cc(C)c[n+](-c2nc3ccccc3nc2NS(=O)(=O)c2cccc3nsnc23)c1
InChIInChI=1S/C21H17N6O2S2/c1-13-10-14(2)12-27(11-13)21-20(22-15-6-3-4-7-16(15)23-21)26-31(28,29)18-9-5-8-17-19(18)25-30-24-17/h3-12H,1-2H3,(H,22,26)/q+1
InChIKeyDCBYNYMVERMRIM-UHFFFAOYSA-N
XLogP3.33
TPSA101.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(2,6-dimethylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 5113255
[3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)quinoxalin-2-yl]-prop-2-enylazanide
CID 2021628
N-[3-(3-ethoxypropylamino)quinoxalin-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 2010715
N-[3-(2-fluoroanilino)quinoxalin-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 1402906
N-(2,3,5,6-tetrafluorophenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 22774605
ethyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)benzoate
CID 22775148
diethyl 5-(2,1,3-benzothiadiazol-4-ylsulfonylamino)benzene-1,3-dicarboxylate
CID 22773021
N-(2-methylsulfanylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 22775212
N-(2-amino-6-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 43343954
N-(3-amino-4-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 43343951
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 22206694
N-[(2R)-1-hydroxypropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 79027696

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-dimethylpyridin-1-ium-1-yl)quinoxalin-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-[3-(3,5-dimethylpyridin-1-ium-1-yl)quinoxalin-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide (CID 2002674) is N-[3-(3,5-dimethylpyridin-1-ium-1-yl)quinoxalin-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-[3-(3,5-dimethylpyridin-1-ium-1-yl)quinoxalin-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-[3-(3,5-dimethylpyridin-1-ium-1-yl)quinoxalin-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide is Cc1cc(C)c[n+](-c2nc3ccccc3nc2NS(=O)(=O)c2cccc3nsnc23)c1.
What is the InChIKey of N-[3-(3,5-dimethylpyridin-1-ium-1-yl)quinoxalin-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is DCBYNYMVERMRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N6O2S2/c1-13-10-14(2)12-27(11-13)21-20(22-15-6-3-4-7-16(15)23-21)26-31(28,29)18-9-5-8-17-19(18)25-30-24-17/h3-12H,1-2H3,(H,22,26)/q+1.
What are the key properties of N-[3-(3,5-dimethylpyridin-1-ium-1-yl)quinoxalin-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide?
N-[3-(3,5-dimethylpyridin-1-ium-1-yl)quinoxalin-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 449.54 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dimethylpyridin-1-ium-1-yl)quinoxalin-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 2002674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).