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

C22H23ClN4O4S — CID 46335129

IUPAC6-[4-(5-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-2-phenylpyridazin-3-one
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1CCCN(c2ccc(=O)n(-c3ccccc3)n2)CC1
InChIInChI=1S/C22H23ClN4O4S/c1-31-19-9-8-17(23)16-20(19)32(29,30)26-13-5-12-25(14-15-26)21-10-11-22(28)27(24-21)18-6-3-2-4-7-18/h2-4,6-11,16H,5,12-15H2,1H3
InChIKeyLQLBBVYVEGPGKW-UHFFFAOYSA-N
MW474.97 g/mol
LogP2.80
Rot. Bonds5

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

6-[4-(5-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-2-phenylpyridazin-3-one (PubChem CID 46335129) has the molecular formula C22H23ClN4O4S and a molecular weight of 474.97 g/mol. Its IUPAC name is 6-[4-(5-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-2-phenylpyridazin-3-one.

Molecular Properties

Compound Name6-[4-(5-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-2-phenylpyridazin-3-one
PubChem CID46335129
Molecular FormulaC22H23ClN4O4S
Molecular Weight474.97 g/mol
Exact Mass474.11
IUPAC Name6-[4-(5-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-2-phenylpyridazin-3-one
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1CCCN(c2ccc(=O)n(-c3ccccc3)n2)CC1
InChIInChI=1S/C22H23ClN4O4S/c1-31-19-9-8-17(23)16-20(19)32(29,30)26-13-5-12-25(14-15-26)21-10-11-22(28)27(24-21)18-6-3-2-4-7-18/h2-4,6-11,16H,5,12-15H2,1H3
InChIKeyLQLBBVYVEGPGKW-UHFFFAOYSA-N
XLogP2.80
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.97
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)pyridazin-3-one
CID 53081668
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
3-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-6-methylpyridazine
CID 121061024
1-(5-chloro-2-methoxyphenyl)sulfonylpiperidine
CID 757936
4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-6-pyrrol-1-ylpyrimidine
CID 122342145
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
3-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]pyridazine
CID 121060951
3-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-6-pyrazol-1-ylpyridazine
CID 122339150
3-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-6-pyridin-2-ylpyridazine
CID 90490660
6-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-phenylpyridazin-3-one
CID 53081376

Frequently Asked Questions

What is the IUPAC name of 6-[4-(5-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-2-phenylpyridazin-3-one?
The IUPAC name of 6-[4-(5-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-2-phenylpyridazin-3-one (CID 46335129) is 6-[4-(5-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-2-phenylpyridazin-3-one.
What is the SMILES notation for 6-[4-(5-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-2-phenylpyridazin-3-one?
The canonical SMILES for 6-[4-(5-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-2-phenylpyridazin-3-one is COc1ccc(Cl)cc1S(=O)(=O)N1CCCN(c2ccc(=O)n(-c3ccccc3)n2)CC1.
What is the InChIKey of 6-[4-(5-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-2-phenylpyridazin-3-one?
The InChIKey is LQLBBVYVEGPGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O4S/c1-31-19-9-8-17(23)16-20(19)32(29,30)26-13-5-12-25(14-15-26)21-10-11-22(28)27(24-21)18-6-3-2-4-7-18/h2-4,6-11,16H,5,12-15H2,1H3.
What are the key properties of 6-[4-(5-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-2-phenylpyridazin-3-one?
6-[4-(5-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-2-phenylpyridazin-3-one has a molecular weight of 474.97 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(5-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-2-phenylpyridazin-3-one is sourced from PubChem (CID 46335129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).