6-[4-(3,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-phenylpyridazin-3-one

C23H26N4O3S — CID 46335140

IUPAC6-[4-(3,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-phenylpyridazin-3-one
SMILESCc1cc(C)cc(S(=O)(=O)N2CCCN(c3ccc(=O)n(-c4ccccc4)n3)CC2)c1
InChIInChI=1S/C23H26N4O3S/c1-18-15-19(2)17-21(16-18)31(29,30)26-12-6-11-25(13-14-26)22-9-10-23(28)27(24-22)20-7-4-3-5-8-20/h3-5,7-10,15-17H,6,11-14H2,1-2H3
InChIKeyWREYNVNEOHVLDB-UHFFFAOYSA-N
MW438.55 g/mol
LogP2.75
Rot. Bonds4

About 6-[4-(3,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-phenylpyridazin-3-one

6-[4-(3,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-phenylpyridazin-3-one (PubChem CID 46335140) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is 6-[4-(3,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-phenylpyridazin-3-one.

Molecular Properties

Compound Name6-[4-(3,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-phenylpyridazin-3-one
PubChem CID46335140
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name6-[4-(3,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-phenylpyridazin-3-one
SMILESCc1cc(C)cc(S(=O)(=O)N2CCCN(c3ccc(=O)n(-c4ccccc4)n3)CC2)c1
InChIInChI=1S/C23H26N4O3S/c1-18-15-19(2)17-21(16-18)31(29,30)26-12-6-11-25(13-14-26)22-9-10-23(28)27(24-22)20-7-4-3-5-8-20/h3-5,7-10,15-17H,6,11-14H2,1-2H3
InChIKeyWREYNVNEOHVLDB-UHFFFAOYSA-N
XLogP2.75
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-(5-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-2-phenylpyridazin-3-one
CID 46335129
6-[4-(3-chloro-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one
CID 50789259
2-(4-methylphenyl)-6-[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]pyridazin-3-one
CID 53081678
6-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)pyridazin-3-one
CID 53081514
1-(benzenesulfonyl)-4-(4-methyl-2-pyridinyl)-1,4-diazepane
CID 136514751
6-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1,4-diazepan-1-yl]-2-(3,4-dimethylphenyl)pyridazin-3-one
CID 46335089
6-(4-benzoyl-1,4-diazepan-1-yl)-2-phenylpyridazin-3-one
CID 53081404
6-[4-(4-methylbenzoyl)piperazin-1-yl]-2-phenylpyridazin-3-one
CID 53081832
6-[4-(3-methylbenzoyl)piperazin-1-yl]-2-phenylpyridazin-3-one
CID 53081831
6-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)pyridazin-3-one
CID 53081668

Frequently Asked Questions

What is the IUPAC name of 6-[4-(3,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-phenylpyridazin-3-one?
The IUPAC name of 6-[4-(3,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-phenylpyridazin-3-one (CID 46335140) is 6-[4-(3,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-phenylpyridazin-3-one.
What is the SMILES notation for 6-[4-(3,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-phenylpyridazin-3-one?
The canonical SMILES for 6-[4-(3,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-phenylpyridazin-3-one is Cc1cc(C)cc(S(=O)(=O)N2CCCN(c3ccc(=O)n(-c4ccccc4)n3)CC2)c1.
What is the InChIKey of 6-[4-(3,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-phenylpyridazin-3-one?
The InChIKey is WREYNVNEOHVLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-18-15-19(2)17-21(16-18)31(29,30)26-12-6-11-25(13-14-26)22-9-10-23(28)27(24-22)20-7-4-3-5-8-20/h3-5,7-10,15-17H,6,11-14H2,1-2H3.
What are the key properties of 6-[4-(3,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-phenylpyridazin-3-one?
6-[4-(3,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-phenylpyridazin-3-one has a molecular weight of 438.55 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-phenylpyridazin-3-one is sourced from PubChem (CID 46335140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).