N-(2,3,5,6-tetrafluorophenyl)-2,1,3-benzothiadiazole-4-sulfonamide

C12H5F4N3O2S2 — CID 22774605

IUPACN-(2,3,5,6-tetrafluorophenyl)-2,1,3-benzothiadiazole-4-sulfonamide
SMILESO=S(=O)(Nc1c(F)c(F)cc(F)c1F)c1cccc2nsnc12
InChIInChI=1S/C12H5F4N3O2S2/c13-5-4-6(14)10(16)12(9(5)15)19-23(20,21)8-3-1-2-7-11(8)18-22-17-7/h1-4,19H
InChIKeyHAJSUNXTMBAJEY-UHFFFAOYSA-N
MW363.32 g/mol
LogP3.05
Rot. Bonds3

About N-(2,3,5,6-tetrafluorophenyl)-2,1,3-benzothiadiazole-4-sulfonamide

N-(2,3,5,6-tetrafluorophenyl)-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 22774605) has the molecular formula C12H5F4N3O2S2 and a molecular weight of 363.32 g/mol. Its IUPAC name is N-(2,3,5,6-tetrafluorophenyl)-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-(2,3,5,6-tetrafluorophenyl)-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID22774605
Molecular FormulaC12H5F4N3O2S2
Molecular Weight363.32 g/mol
Exact Mass362.98
IUPAC NameN-(2,3,5,6-tetrafluorophenyl)-2,1,3-benzothiadiazole-4-sulfonamide
SMILESO=S(=O)(Nc1c(F)c(F)cc(F)c1F)c1cccc2nsnc12
InChIInChI=1S/C12H5F4N3O2S2/c13-5-4-6(14)10(16)12(9(5)15)19-23(20,21)8-3-1-2-7-11(8)18-22-17-7/h1-4,19H
InChIKeyHAJSUNXTMBAJEY-UHFFFAOYSA-N
XLogP3.05
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.32
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diazox_sulfon_A(36)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-(2,6-dimethylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 5113255
N-(2-amino-6-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 43343954
N-(2-methylsulfanylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 22775212
N-(2-amino-5-chlorophenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 43343945
N-[2-(methylamino)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 62657997
N-(4-propan-2-ylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 22773871
N-(3-amino-4-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 43343951
methyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-fluorobenzoate
CID 67202118
N-[3-(2-fluoroanilino)quinoxalin-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 1402906
N-(4-acetylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 3621069
N-(1H-pyrazol-5-yl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 61394195
N-[2-(2-fluorophenoxy)pyrimidin-5-yl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 122303180

Frequently Asked Questions

What is the IUPAC name of N-(2,3,5,6-tetrafluorophenyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-(2,3,5,6-tetrafluorophenyl)-2,1,3-benzothiadiazole-4-sulfonamide (CID 22774605) is N-(2,3,5,6-tetrafluorophenyl)-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-(2,3,5,6-tetrafluorophenyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-(2,3,5,6-tetrafluorophenyl)-2,1,3-benzothiadiazole-4-sulfonamide is O=S(=O)(Nc1c(F)c(F)cc(F)c1F)c1cccc2nsnc12.
What is the InChIKey of N-(2,3,5,6-tetrafluorophenyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is HAJSUNXTMBAJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5F4N3O2S2/c13-5-4-6(14)10(16)12(9(5)15)19-23(20,21)8-3-1-2-7-11(8)18-22-17-7/h1-4,19H.
What are the key properties of N-(2,3,5,6-tetrafluorophenyl)-2,1,3-benzothiadiazole-4-sulfonamide?
N-(2,3,5,6-tetrafluorophenyl)-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 363.32 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3,5,6-tetrafluorophenyl)-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 22774605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).