2-(4-methylphenyl)-6-[4-(2,4,5-trimethylphenyl)sulfonyl-1,4-diazepan-1-yl]pyridazin-3-one

C25H30N4O3S — CID 46335163

IUPAC2-(4-methylphenyl)-6-[4-(2,4,5-trimethylphenyl)sulfonyl-1,4-diazepan-1-yl]pyridazin-3-one
SMILESCc1ccc(-n2nc(N3CCCN(S(=O)(=O)c4cc(C)c(C)cc4C)CC3)ccc2=O)cc1
InChIInChI=1S/C25H30N4O3S/c1-18-6-8-22(9-7-18)29-25(30)11-10-24(26-29)27-12-5-13-28(15-14-27)33(31,32)23-17-20(3)19(2)16-21(23)4/h6-11,16-17H,5,12-15H2,1-4H3
InChIKeyBRRNIOBMCSSQJF-UHFFFAOYSA-N
MW466.61 g/mol
LogP3.37
Rot. Bonds4

About 2-(4-methylphenyl)-6-[4-(2,4,5-trimethylphenyl)sulfonyl-1,4-diazepan-1-yl]pyridazin-3-one

2-(4-methylphenyl)-6-[4-(2,4,5-trimethylphenyl)sulfonyl-1,4-diazepan-1-yl]pyridazin-3-one (PubChem CID 46335163) has the molecular formula C25H30N4O3S and a molecular weight of 466.61 g/mol. Its IUPAC name is 2-(4-methylphenyl)-6-[4-(2,4,5-trimethylphenyl)sulfonyl-1,4-diazepan-1-yl]pyridazin-3-one.

Molecular Properties

Compound Name2-(4-methylphenyl)-6-[4-(2,4,5-trimethylphenyl)sulfonyl-1,4-diazepan-1-yl]pyridazin-3-one
PubChem CID46335163
Molecular FormulaC25H30N4O3S
Molecular Weight466.61 g/mol
Exact Mass466.20
IUPAC Name2-(4-methylphenyl)-6-[4-(2,4,5-trimethylphenyl)sulfonyl-1,4-diazepan-1-yl]pyridazin-3-one
SMILESCc1ccc(-n2nc(N3CCCN(S(=O)(=O)c4cc(C)c(C)cc4C)CC3)ccc2=O)cc1
InChIInChI=1S/C25H30N4O3S/c1-18-6-8-22(9-7-18)29-25(30)11-10-24(26-29)27-12-5-13-28(15-14-27)33(31,32)23-17-20(3)19(2)16-21(23)4/h6-11,16-17H,5,12-15H2,1-4H3
InChIKeyBRRNIOBMCSSQJF-UHFFFAOYSA-N
XLogP3.37
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-methylphenyl)-6-[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]pyridazin-3-one
CID 53081678
6-[4-(3-chloro-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one
CID 50789259
6-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)pyridazin-3-one
CID 53081514
6-[4-(3,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-phenylpyridazin-3-one
CID 46335140
6-[4-(3,4-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-phenylpyridazin-3-one
CID 46335127
6-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)pyridazin-3-one
CID 53081668
3-piperidin-1-yl-6-[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]pyridazine
CID 7287711
1-[6-[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane
CID 26843188
6-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1,4-diazepan-1-yl]-2-(3,4-dimethylphenyl)pyridazin-3-one
CID 46335089
6-[4-(5-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-2-phenylpyridazin-3-one
CID 46335129
6-[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]-2-(3,4-dimethylphenyl)pyridazin-3-one
CID 53081561
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 2-(4-methylphenyl)-6-[4-(2,4,5-trimethylphenyl)sulfonyl-1,4-diazepan-1-yl]pyridazin-3-one?
The IUPAC name of 2-(4-methylphenyl)-6-[4-(2,4,5-trimethylphenyl)sulfonyl-1,4-diazepan-1-yl]pyridazin-3-one (CID 46335163) is 2-(4-methylphenyl)-6-[4-(2,4,5-trimethylphenyl)sulfonyl-1,4-diazepan-1-yl]pyridazin-3-one.
What is the SMILES notation for 2-(4-methylphenyl)-6-[4-(2,4,5-trimethylphenyl)sulfonyl-1,4-diazepan-1-yl]pyridazin-3-one?
The canonical SMILES for 2-(4-methylphenyl)-6-[4-(2,4,5-trimethylphenyl)sulfonyl-1,4-diazepan-1-yl]pyridazin-3-one is Cc1ccc(-n2nc(N3CCCN(S(=O)(=O)c4cc(C)c(C)cc4C)CC3)ccc2=O)cc1.
What is the InChIKey of 2-(4-methylphenyl)-6-[4-(2,4,5-trimethylphenyl)sulfonyl-1,4-diazepan-1-yl]pyridazin-3-one?
The InChIKey is BRRNIOBMCSSQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3S/c1-18-6-8-22(9-7-18)29-25(30)11-10-24(26-29)27-12-5-13-28(15-14-27)33(31,32)23-17-20(3)19(2)16-21(23)4/h6-11,16-17H,5,12-15H2,1-4H3.
What are the key properties of 2-(4-methylphenyl)-6-[4-(2,4,5-trimethylphenyl)sulfonyl-1,4-diazepan-1-yl]pyridazin-3-one?
2-(4-methylphenyl)-6-[4-(2,4,5-trimethylphenyl)sulfonyl-1,4-diazepan-1-yl]pyridazin-3-one has a molecular weight of 466.61 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-6-[4-(2,4,5-trimethylphenyl)sulfonyl-1,4-diazepan-1-yl]pyridazin-3-one is sourced from PubChem (CID 46335163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).