N-[4-[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]sulfonyl-3-methylphenyl]acetamide

C23H32N6O3S — CID 122335096

IUPACN-[4-[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]sulfonyl-3-methylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc(N4CCCCCC4)nn3)CC2)c(C)c1
InChIInChI=1S/C23H32N6O3S/c1-18-17-20(24-19(2)30)7-8-21(18)33(31,32)29-15-13-28(14-16-29)23-10-9-22(25-26-23)27-11-5-3-4-6-12-27/h7-10,17H,3-6,11-16H2,1-2H3,(H,24,30)
InChIKeyHFNKJGIJFULYNA-UHFFFAOYSA-N
MW472.62 g/mol
LogP2.63
Rot. Bonds5

About N-[4-[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]sulfonyl-3-methylphenyl]acetamide

N-[4-[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]sulfonyl-3-methylphenyl]acetamide (PubChem CID 122335096) has the molecular formula C23H32N6O3S and a molecular weight of 472.62 g/mol. Its IUPAC name is N-[4-[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]sulfonyl-3-methylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]sulfonyl-3-methylphenyl]acetamide
PubChem CID122335096
Molecular FormulaC23H32N6O3S
Molecular Weight472.62 g/mol
Exact Mass472.23
IUPAC NameN-[4-[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]sulfonyl-3-methylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc(N4CCCCCC4)nn3)CC2)c(C)c1
InChIInChI=1S/C23H32N6O3S/c1-18-17-20(24-19(2)30)7-8-21(18)33(31,32)29-15-13-28(14-16-29)23-10-9-22(25-26-23)27-11-5-3-4-6-12-27/h7-10,17H,3-6,11-16H2,1-2H3,(H,24,30)
InChIKeyHFNKJGIJFULYNA-UHFFFAOYSA-N
XLogP2.63
TPSA98.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.62
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-methyl-4-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 122334515
N-[3-methyl-4-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 122333189
N-[3-methyl-4-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 122351544
N-[3-methyl-4-[4-[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 122347279
3-[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-6-piperidin-1-ylpyridazine
CID 122334812
1-[6-[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane
CID 26843188
3-piperidin-1-yl-6-[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]pyridazine
CID 7287711
N-[3-methyl-4-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 122337887
3-[4-(5-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-6-pyrrolidin-1-ylpyridazine
CID 122334482
3-[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-6-methylpyridazine
CID 122341372
4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-piperidin-1-ylpyrimidine
CID 20896403
3-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-6-piperidin-1-ylpyridazine
CID 121053085

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]sulfonyl-3-methylphenyl]acetamide?
The IUPAC name of N-[4-[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]sulfonyl-3-methylphenyl]acetamide (CID 122335096) is N-[4-[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]sulfonyl-3-methylphenyl]acetamide.
What is the SMILES notation for N-[4-[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]sulfonyl-3-methylphenyl]acetamide?
The canonical SMILES for N-[4-[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]sulfonyl-3-methylphenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc(N4CCCCCC4)nn3)CC2)c(C)c1.
What is the InChIKey of N-[4-[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]sulfonyl-3-methylphenyl]acetamide?
The InChIKey is HFNKJGIJFULYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O3S/c1-18-17-20(24-19(2)30)7-8-21(18)33(31,32)29-15-13-28(14-16-29)23-10-9-22(25-26-23)27-11-5-3-4-6-12-27/h7-10,17H,3-6,11-16H2,1-2H3,(H,24,30).
What are the key properties of N-[4-[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]sulfonyl-3-methylphenyl]acetamide?
N-[4-[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]sulfonyl-3-methylphenyl]acetamide has a molecular weight of 472.62 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]sulfonyl-3-methylphenyl]acetamide is sourced from PubChem (CID 122335096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).