1-[6-[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane

C23H33N5O2S — CID 26843188

IUPAC1-[6-[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane
SMILESCc1cc(C)c(S(=O)(=O)N2CCN(c3ccc(N4CCCCCC4)nn3)CC2)cc1C
InChIInChI=1S/C23H33N5O2S/c1-18-16-20(3)21(17-19(18)2)31(29,30)28-14-12-27(13-15-28)23-9-8-22(24-25-23)26-10-6-4-5-7-11-26/h8-9,16-17H,4-7,10-15H2,1-3H3
InChIKeyOGKNPJNGKMSEFG-UHFFFAOYSA-N
MW443.62 g/mol
LogP3.29
Rot. Bonds4

About 1-[6-[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane

1-[6-[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane (PubChem CID 26843188) has the molecular formula C23H33N5O2S and a molecular weight of 443.62 g/mol. Its IUPAC name is 1-[6-[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane.

Molecular Properties

Compound Name1-[6-[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane
PubChem CID26843188
Molecular FormulaC23H33N5O2S
Molecular Weight443.62 g/mol
Exact Mass443.24
IUPAC Name1-[6-[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane
SMILESCc1cc(C)c(S(=O)(=O)N2CCN(c3ccc(N4CCCCCC4)nn3)CC2)cc1C
InChIInChI=1S/C23H33N5O2S/c1-18-16-20(3)21(17-19(18)2)31(29,30)28-14-12-27(13-15-28)23-9-8-22(24-25-23)26-10-6-4-5-7-11-26/h8-9,16-17H,4-7,10-15H2,1-3H3
InChIKeyOGKNPJNGKMSEFG-UHFFFAOYSA-N
XLogP3.29
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.62
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[6-[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-piperidin-1-yl-6-[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]pyridazine
CID 7287711
3-(4-methylpiperidin-1-yl)-6-[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]pyridazine
CID 121052901
3-[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-6-piperidin-1-ylpyridazine
CID 122334812
3-(2-methylimidazol-1-yl)-6-[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]pyridazine
CID 90539692
3-[4-(5-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-6-pyrrolidin-1-ylpyridazine
CID 122334482
2-pyrrolidin-1-yl-4-[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 56921428
N-(4-methylphenyl)-6-[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]pyridazin-3-amine
CID 26843164
N-[4-[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]sulfonyl-3-methylphenyl]acetamide
CID 122335096
3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-6-pyrrolidin-1-ylpyridazine
CID 121053052
1-[6-(4-methyl-3-piperidin-1-ylsulfonylphenyl)pyridazin-3-yl]azepane
CID 53104590
N-[3-methyl-4-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 122334515
1-[6-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane
CID 122335122

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane?
The IUPAC name of 1-[6-[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane (CID 26843188) is 1-[6-[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane.
What is the SMILES notation for 1-[6-[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane?
The canonical SMILES for 1-[6-[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane is Cc1cc(C)c(S(=O)(=O)N2CCN(c3ccc(N4CCCCCC4)nn3)CC2)cc1C.
What is the InChIKey of 1-[6-[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane?
The InChIKey is OGKNPJNGKMSEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2S/c1-18-16-20(3)21(17-19(18)2)31(29,30)28-14-12-27(13-15-28)23-9-8-22(24-25-23)26-10-6-4-5-7-11-26/h8-9,16-17H,4-7,10-15H2,1-3H3.
What are the key properties of 1-[6-[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane?
1-[6-[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane has a molecular weight of 443.62 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane is sourced from PubChem (CID 26843188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).