4-[4-(6-pyrazol-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole

C17H16N8O2S2 — CID 122339166

IUPAC4-[4-(6-pyrazol-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole
SMILESO=S(=O)(c1cccc2nsnc12)N1CCN(c2ccc(-n3cccn3)nn2)CC1
InChIInChI=1S/C17H16N8O2S2/c26-29(27,14-4-1-3-13-17(14)22-28-21-13)24-11-9-23(10-12-24)15-5-6-16(20-19-15)25-8-2-7-18-25/h1-8H,9-12H2
InChIKeyBKBVIALVHFWRHW-UHFFFAOYSA-N
MW428.50 g/mol
LogP1.18
Rot. Bonds4

About 4-[4-(6-pyrazol-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole

4-[4-(6-pyrazol-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole (PubChem CID 122339166) has the molecular formula C17H16N8O2S2 and a molecular weight of 428.50 g/mol. Its IUPAC name is 4-[4-(6-pyrazol-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[4-(6-pyrazol-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole
PubChem CID122339166
Molecular FormulaC17H16N8O2S2
Molecular Weight428.50 g/mol
Exact Mass428.08
IUPAC Name4-[4-(6-pyrazol-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole
SMILESO=S(=O)(c1cccc2nsnc12)N1CCN(c2ccc(-n3cccn3)nn2)CC1
InChIInChI=1S/C17H16N8O2S2/c26-29(27,14-4-1-3-13-17(14)22-28-21-13)24-11-9-23(10-12-24)15-5-6-16(20-19-15)25-8-2-7-18-25/h1-8H,9-12H2
InChIKeyBKBVIALVHFWRHW-UHFFFAOYSA-N
XLogP1.18
TPSA110.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[4-(6-pyrazol-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonylbenzonitrile
CID 122339172
3-pyrazol-1-yl-6-[4-(4-pyrazol-1-ylphenyl)sulfonylpiperazin-1-yl]pyridazine
CID 122339169
N-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 122292202
4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole
CID 3459018
3-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-6-pyrazol-1-ylpyridazine
CID 122339150
N-(2,1,3-benzothiadiazol-4-yl)-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 52992999
4-[2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-6-methylpyrimidin-4-yl]morpholine
CID 122333702
4-[4-[6-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole
CID 20933358
4-(4-pyridin-4-ylpiperidin-1-yl)sulfonyl-2,1,3-benzothiadiazole
CID 22585591
4-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]sulfonyl]-2,1,3-benzothiadiazole
CID 46384830
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,1,3-benzothiadiazole
CID 5060907
6-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1,4-diazepan-1-yl]-2-(3,4-dimethylphenyl)pyridazin-3-one
CID 46335089

Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-pyrazol-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole?
The IUPAC name of 4-[4-(6-pyrazol-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole (CID 122339166) is 4-[4-(6-pyrazol-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-[4-(6-pyrazol-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole?
The canonical SMILES for 4-[4-(6-pyrazol-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole is O=S(=O)(c1cccc2nsnc12)N1CCN(c2ccc(-n3cccn3)nn2)CC1.
What is the InChIKey of 4-[4-(6-pyrazol-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole?
The InChIKey is BKBVIALVHFWRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N8O2S2/c26-29(27,14-4-1-3-13-17(14)22-28-21-13)24-11-9-23(10-12-24)15-5-6-16(20-19-15)25-8-2-7-18-25/h1-8H,9-12H2.
What are the key properties of 4-[4-(6-pyrazol-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole?
4-[4-(6-pyrazol-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole has a molecular weight of 428.50 g/mol, XLogP of 1.18, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(6-pyrazol-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole is sourced from PubChem (CID 122339166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).