6-[4-(3-chloro-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one

C23H25ClN4O3S — CID 50789259

IUPAC6-[4-(3-chloro-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one
SMILESCc1ccc(-n2nc(N3CCCN(S(=O)(=O)c4cccc(Cl)c4C)CC3)ccc2=O)cc1
InChIInChI=1S/C23H25ClN4O3S/c1-17-7-9-19(10-8-17)28-23(29)12-11-22(25-28)26-13-4-14-27(16-15-26)32(30,31)21-6-3-5-20(24)18(21)2/h3,5-12H,4,13-16H2,1-2H3
InChIKeyGARUFWNUHRZILF-UHFFFAOYSA-N
MW473.00 g/mol
LogP3.40
Rot. Bonds4

About 6-[4-(3-chloro-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one

6-[4-(3-chloro-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one (PubChem CID 50789259) has the molecular formula C23H25ClN4O3S and a molecular weight of 473.00 g/mol. Its IUPAC name is 6-[4-(3-chloro-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one.

Molecular Properties

Compound Name6-[4-(3-chloro-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one
PubChem CID50789259
Molecular FormulaC23H25ClN4O3S
Molecular Weight473.00 g/mol
Exact Mass472.13
IUPAC Name6-[4-(3-chloro-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one
SMILESCc1ccc(-n2nc(N3CCCN(S(=O)(=O)c4cccc(Cl)c4C)CC3)ccc2=O)cc1
InChIInChI=1S/C23H25ClN4O3S/c1-17-7-9-19(10-8-17)28-23(29)12-11-22(25-28)26-13-4-14-27(16-15-26)32(30,31)21-6-3-5-20(24)18(21)2/h3,5-12H,4,13-16H2,1-2H3
InChIKeyGARUFWNUHRZILF-UHFFFAOYSA-N
XLogP3.40
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.00
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-[4-(3-chloro-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one with MolForge

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Related Compounds

2-(4-methylphenyl)-6-[4-(2,4,5-trimethylphenyl)sulfonyl-1,4-diazepan-1-yl]pyridazin-3-one
CID 46335163
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
6-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)pyridazin-3-one
CID 53081668
6-[4-(5-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-2-phenylpyridazin-3-one
CID 46335129
6-[4-(3,4-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-phenylpyridazin-3-one
CID 46335127
6-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1,4-diazepan-1-yl]-2-(3,4-dimethylphenyl)pyridazin-3-one
CID 46335089
6-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)pyridazin-3-one
CID 53081514
3-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-6-(3,5-dimethylpyrazol-1-yl)pyridazine
CID 122339361
1-(3-chloro-2-methylphenyl)sulfonyl-4-phenylpiperazine
CID 11951648
6-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-2-methyl-N-(4-methylphenyl)pyrimidin-4-amine
CID 122348820
N-[2-[4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperazin-1-yl]sulfonyl-4-methylphenyl]acetamide
CID 53081527

Frequently Asked Questions

What is the IUPAC name of 6-[4-(3-chloro-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one?
The IUPAC name of 6-[4-(3-chloro-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one (CID 50789259) is 6-[4-(3-chloro-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one.
What is the SMILES notation for 6-[4-(3-chloro-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one?
The canonical SMILES for 6-[4-(3-chloro-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one is Cc1ccc(-n2nc(N3CCCN(S(=O)(=O)c4cccc(Cl)c4C)CC3)ccc2=O)cc1.
What is the InChIKey of 6-[4-(3-chloro-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one?
The InChIKey is GARUFWNUHRZILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O3S/c1-17-7-9-19(10-8-17)28-23(29)12-11-22(25-28)26-13-4-14-27(16-15-26)32(30,31)21-6-3-5-20(24)18(21)2/h3,5-12H,4,13-16H2,1-2H3.
What are the key properties of 6-[4-(3-chloro-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one?
6-[4-(3-chloro-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one has a molecular weight of 473.00 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3-chloro-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one is sourced from PubChem (CID 50789259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).