6-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1,4-diazepan-1-yl]-2-(3,4-dimethylphenyl)pyridazin-3-one

C23H24N6O3S2 — CID 46335089

IUPAC6-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1,4-diazepan-1-yl]-2-(3,4-dimethylphenyl)pyridazin-3-one
SMILESCc1ccc(-n2nc(N3CCCN(S(=O)(=O)c4cccc5nsnc45)CC3)ccc2=O)cc1C
InChIInChI=1S/C23H24N6O3S2/c1-16-7-8-18(15-17(16)2)29-22(30)10-9-21(24-29)27-11-4-12-28(14-13-27)34(31,32)20-6-3-5-19-23(20)26-33-25-19/h3,5-10,15H,4,11-14H2,1-2H3
InChIKeyMRICLHTYIPABAJ-UHFFFAOYSA-N
MW496.62 g/mol
LogP2.76
Rot. Bonds4

About 6-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1,4-diazepan-1-yl]-2-(3,4-dimethylphenyl)pyridazin-3-one

6-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1,4-diazepan-1-yl]-2-(3,4-dimethylphenyl)pyridazin-3-one (PubChem CID 46335089) has the molecular formula C23H24N6O3S2 and a molecular weight of 496.62 g/mol. Its IUPAC name is 6-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1,4-diazepan-1-yl]-2-(3,4-dimethylphenyl)pyridazin-3-one.

Molecular Properties

Compound Name6-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1,4-diazepan-1-yl]-2-(3,4-dimethylphenyl)pyridazin-3-one
PubChem CID46335089
Molecular FormulaC23H24N6O3S2
Molecular Weight496.62 g/mol
Exact Mass496.14
IUPAC Name6-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1,4-diazepan-1-yl]-2-(3,4-dimethylphenyl)pyridazin-3-one
SMILESCc1ccc(-n2nc(N3CCCN(S(=O)(=O)c4cccc5nsnc45)CC3)ccc2=O)cc1C
InChIInChI=1S/C23H24N6O3S2/c1-16-7-8-18(15-17(16)2)29-22(30)10-9-21(24-29)27-11-4-12-28(14-13-27)34(31,32)20-6-3-5-19-23(20)26-33-25-19/h3,5-10,15H,4,11-14H2,1-2H3
InChIKeyMRICLHTYIPABAJ-UHFFFAOYSA-N
XLogP2.76
TPSA101.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.62
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

6-[4-(3,4-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-phenylpyridazin-3-one
CID 46335127
2-(4-methylphenyl)-6-[4-(2,4,5-trimethylphenyl)sulfonyl-1,4-diazepan-1-yl]pyridazin-3-one
CID 46335163
6-[4-(3-chloro-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one
CID 50789259
6-[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]-2-(3,4-dimethylphenyl)pyridazin-3-one
CID 53081561
4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole
CID 3459018
2-(4-methylphenyl)-6-[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]pyridazin-3-one
CID 53081678
6-[4-(3,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-phenylpyridazin-3-one
CID 46335140
4-[4-(6-pyrazol-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole
CID 122339166
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
2-(3,4-dimethylphenyl)-6-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]pyridazin-3-one
CID 53081364
4-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]sulfonyl]-2,1,3-benzothiadiazole
CID 46384830

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1,4-diazepan-1-yl]-2-(3,4-dimethylphenyl)pyridazin-3-one?
The IUPAC name of 6-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1,4-diazepan-1-yl]-2-(3,4-dimethylphenyl)pyridazin-3-one (CID 46335089) is 6-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1,4-diazepan-1-yl]-2-(3,4-dimethylphenyl)pyridazin-3-one.
What is the SMILES notation for 6-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1,4-diazepan-1-yl]-2-(3,4-dimethylphenyl)pyridazin-3-one?
The canonical SMILES for 6-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1,4-diazepan-1-yl]-2-(3,4-dimethylphenyl)pyridazin-3-one is Cc1ccc(-n2nc(N3CCCN(S(=O)(=O)c4cccc5nsnc45)CC3)ccc2=O)cc1C.
What is the InChIKey of 6-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1,4-diazepan-1-yl]-2-(3,4-dimethylphenyl)pyridazin-3-one?
The InChIKey is MRICLHTYIPABAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O3S2/c1-16-7-8-18(15-17(16)2)29-22(30)10-9-21(24-29)27-11-4-12-28(14-13-27)34(31,32)20-6-3-5-19-23(20)26-33-25-19/h3,5-10,15H,4,11-14H2,1-2H3.
What are the key properties of 6-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1,4-diazepan-1-yl]-2-(3,4-dimethylphenyl)pyridazin-3-one?
6-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1,4-diazepan-1-yl]-2-(3,4-dimethylphenyl)pyridazin-3-one has a molecular weight of 496.62 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1,4-diazepan-1-yl]-2-(3,4-dimethylphenyl)pyridazin-3-one is sourced from PubChem (CID 46335089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).