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

C23H26N4O3S — CID 46335127

IUPAC6-[4-(3,4-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-phenylpyridazin-3-one
SMILESCc1ccc(S(=O)(=O)N2CCCN(c3ccc(=O)n(-c4ccccc4)n3)CC2)cc1C
InChIInChI=1S/C23H26N4O3S/c1-18-9-10-21(17-19(18)2)31(29,30)26-14-6-13-25(15-16-26)22-11-12-23(28)27(24-22)20-7-4-3-5-8-20/h3-5,7-12,17H,6,13-16H2,1-2H3
InChIKeyQPWSNFMIKIPWDA-UHFFFAOYSA-N
MW438.55 g/mol
LogP2.75
Rot. Bonds4

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

6-[4-(3,4-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-phenylpyridazin-3-one (PubChem CID 46335127) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is 6-[4-(3,4-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-phenylpyridazin-3-one.

Molecular Properties

Compound Name6-[4-(3,4-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-phenylpyridazin-3-one
PubChem CID46335127
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name6-[4-(3,4-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-phenylpyridazin-3-one
SMILESCc1ccc(S(=O)(=O)N2CCCN(c3ccc(=O)n(-c4ccccc4)n3)CC2)cc1C
InChIInChI=1S/C23H26N4O3S/c1-18-9-10-21(17-19(18)2)31(29,30)26-14-6-13-25(15-16-26)22-11-12-23(28)27(24-22)20-7-4-3-5-8-20/h3-5,7-12,17H,6,13-16H2,1-2H3
InChIKeyQPWSNFMIKIPWDA-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-(3,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-phenylpyridazin-3-one
CID 46335140
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-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1,4-diazepan-1-yl]-2-(3,4-dimethylphenyl)pyridazin-3-one
CID 46335089
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
4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine
CID 20896378
1-(3,4-dimethylphenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
CID 24506533
1-(3,4-dimethylphenyl)sulfonyl-4-ethylsulfonyl-1,4-diazepane
CID 110799629
6-[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]-2-(3,4-dimethylphenyl)pyridazin-3-one
CID 53081561
6-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)pyridazin-3-one
CID 53081514
6-(4-benzoyl-1,4-diazepan-1-yl)-2-phenylpyridazin-3-one
CID 53081404

Frequently Asked Questions

What is the IUPAC name of 6-[4-(3,4-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-phenylpyridazin-3-one?
The IUPAC name of 6-[4-(3,4-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-phenylpyridazin-3-one (CID 46335127) is 6-[4-(3,4-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-phenylpyridazin-3-one.
What is the SMILES notation for 6-[4-(3,4-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-phenylpyridazin-3-one?
The canonical SMILES for 6-[4-(3,4-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-phenylpyridazin-3-one is Cc1ccc(S(=O)(=O)N2CCCN(c3ccc(=O)n(-c4ccccc4)n3)CC2)cc1C.
What is the InChIKey of 6-[4-(3,4-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-phenylpyridazin-3-one?
The InChIKey is QPWSNFMIKIPWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-18-9-10-21(17-19(18)2)31(29,30)26-14-6-13-25(15-16-26)22-11-12-23(28)27(24-22)20-7-4-3-5-8-20/h3-5,7-12,17H,6,13-16H2,1-2H3.
What are the key properties of 6-[4-(3,4-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-phenylpyridazin-3-one?
6-[4-(3,4-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-(3,4-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-phenylpyridazin-3-one is sourced from PubChem (CID 46335127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).