N-[3-(2-fluoroanilino)quinoxalin-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide

C20H13FN6O2S2 — CID 1402906

IUPACN-[3-(2-fluoroanilino)quinoxalin-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESO=S(=O)(Nc1nc2ccccc2nc1Nc1ccccc1F)c1cccc2nsnc12
InChIInChI=1S/C20H13FN6O2S2/c21-12-6-1-2-7-13(12)22-19-20(24-15-9-4-3-8-14(15)23-19)27-31(28,29)17-11-5-10-16-18(17)26-30-25-16/h1-11H,(H,22,23)(H,24,27)
InChIKeyAHEYVYHFMDBMQK-UHFFFAOYSA-N
MW452.50 g/mol
LogP4.32
Rot. Bonds5

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

N-[3-(2-fluoroanilino)quinoxalin-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 1402906) has the molecular formula C20H13FN6O2S2 and a molecular weight of 452.50 g/mol. Its IUPAC name is N-[3-(2-fluoroanilino)quinoxalin-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[3-(2-fluoroanilino)quinoxalin-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID1402906
Molecular FormulaC20H13FN6O2S2
Molecular Weight452.50 g/mol
Exact Mass452.05
IUPAC NameN-[3-(2-fluoroanilino)quinoxalin-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESO=S(=O)(Nc1nc2ccccc2nc1Nc1ccccc1F)c1cccc2nsnc12
InChIInChI=1S/C20H13FN6O2S2/c21-12-6-1-2-7-13(12)22-19-20(24-15-9-4-3-8-14(15)23-19)27-31(28,29)17-11-5-10-16-18(17)26-30-25-16/h1-11H,(H,22,23)(H,24,27)
InChIKeyAHEYVYHFMDBMQK-UHFFFAOYSA-N
XLogP4.32
TPSA109.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-methylsulfanylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 22775212
N-[3-(2-fluoroanilino)quinoxalin-2-yl]-4-(hydroxyamino)benzenesulfonamide
CID 89234618
N-(2,3,5,6-tetrafluorophenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 22774605
N-[3-(2-fluoroanilino)quinoxalin-2-yl]-4-methoxybenzenesulfonamide
CID 2025854
[3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)quinoxalin-2-yl]-prop-2-enylazanide
CID 2021628
N-[3-(3,5-dimethylpyridin-1-ium-1-yl)quinoxalin-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 2002674
N-[3-(3-ethoxypropylamino)quinoxalin-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 2010715
N-[3-(2,1,3-benzothiadiazol-4-ylamino)quinoxalin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 86266994
N-[2-(difluoromethoxy)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 8933439
N-[2-(2-fluorophenoxy)pyrimidin-5-yl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 122303180
N-(2,6-dimethylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 5113255
N-(2-amino-5-chlorophenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 43343945

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-fluoroanilino)quinoxalin-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-[3-(2-fluoroanilino)quinoxalin-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide (CID 1402906) is N-[3-(2-fluoroanilino)quinoxalin-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-[3-(2-fluoroanilino)quinoxalin-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-[3-(2-fluoroanilino)quinoxalin-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide is O=S(=O)(Nc1nc2ccccc2nc1Nc1ccccc1F)c1cccc2nsnc12.
What is the InChIKey of N-[3-(2-fluoroanilino)quinoxalin-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is AHEYVYHFMDBMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13FN6O2S2/c21-12-6-1-2-7-13(12)22-19-20(24-15-9-4-3-8-14(15)23-19)27-31(28,29)17-11-5-10-16-18(17)26-30-25-16/h1-11H,(H,22,23)(H,24,27).
What are the key properties of N-[3-(2-fluoroanilino)quinoxalin-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide?
N-[3-(2-fluoroanilino)quinoxalin-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 452.50 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-fluoroanilino)quinoxalin-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 1402906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).