N-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide

C19H14N8O2S2 — CID 122292202

IUPACN-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESO=S(=O)(Nc1ccc(Nc2ccc(-n3cccn3)nn2)cc1)c1cccc2nsnc12
InChIInChI=1S/C19H14N8O2S2/c28-31(29,16-4-1-3-15-19(16)25-30-24-15)26-14-7-5-13(6-8-14)21-17-9-10-18(23-22-17)27-12-2-11-20-27/h1-12,26H,(H,21,22)
InChIKeyGFPBSKCNHIFZHT-UHFFFAOYSA-N
MW450.51 g/mol
LogP3.21
Rot. Bonds6

About N-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide

N-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 122292202) has the molecular formula C19H14N8O2S2 and a molecular weight of 450.51 g/mol. Its IUPAC name is N-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID122292202
Molecular FormulaC19H14N8O2S2
Molecular Weight450.51 g/mol
Exact Mass450.07
IUPAC NameN-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESO=S(=O)(Nc1ccc(Nc2ccc(-n3cccn3)nn2)cc1)c1cccc2nsnc12
InChIInChI=1S/C19H14N8O2S2/c28-31(29,16-4-1-3-15-19(16)25-30-24-15)26-14-7-5-13(6-8-14)21-17-9-10-18(23-22-17)27-12-2-11-20-27/h1-12,26H,(H,21,22)
InChIKeyGFPBSKCNHIFZHT-UHFFFAOYSA-N
XLogP3.21
TPSA127.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-N-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]phenyl]benzenesulfonamide
CID 16802116
5-chloro-N-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]phenyl]thiophene-2-sulfonamide
CID 122292165
3,4-dimethyl-N-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]phenyl]benzenesulfonamide
CID 16802107
4-[4-(6-pyrazol-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole
CID 122339166
N-(4-propan-2-ylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 22773871
N-(4-acetylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 3621069
N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 122296928
N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 22205131
N-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxyphenyl]quinoline-8-sulfonamide
CID 122304757
N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 122289537
2-fluoro-N-[4-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]benzenesulfonamide
CID 16802134
N-(1H-pyrazol-5-yl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 61394195

Frequently Asked Questions

What is the IUPAC name of N-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide (CID 122292202) is N-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide is O=S(=O)(Nc1ccc(Nc2ccc(-n3cccn3)nn2)cc1)c1cccc2nsnc12.
What is the InChIKey of N-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is GFPBSKCNHIFZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N8O2S2/c28-31(29,16-4-1-3-15-19(16)25-30-24-15)26-14-7-5-13(6-8-14)21-17-9-10-18(23-22-17)27-12-2-11-20-27/h1-12,26H,(H,21,22).
What are the key properties of N-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide?
N-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 450.51 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 122292202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).