1-[6-(4-methyl-3-piperidin-1-ylsulfonylphenyl)pyridazin-3-yl]azepane

C22H30N4O2S — CID 53104590

IUPAC1-[6-(4-methyl-3-piperidin-1-ylsulfonylphenyl)pyridazin-3-yl]azepane
SMILESCc1ccc(-c2ccc(N3CCCCCC3)nn2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C22H30N4O2S/c1-18-9-10-19(17-21(18)29(27,28)26-15-7-4-8-16-26)20-11-12-22(24-23-20)25-13-5-2-3-6-14-25/h9-12,17H,2-8,13-16H2,1H3
InChIKeyTXVYVUFTZVUWHR-UHFFFAOYSA-N
MW414.58 g/mol
LogP4.01
Rot. Bonds4

About 1-[6-(4-methyl-3-piperidin-1-ylsulfonylphenyl)pyridazin-3-yl]azepane

1-[6-(4-methyl-3-piperidin-1-ylsulfonylphenyl)pyridazin-3-yl]azepane (PubChem CID 53104590) has the molecular formula C22H30N4O2S and a molecular weight of 414.58 g/mol. Its IUPAC name is 1-[6-(4-methyl-3-piperidin-1-ylsulfonylphenyl)pyridazin-3-yl]azepane.

Molecular Properties

Compound Name1-[6-(4-methyl-3-piperidin-1-ylsulfonylphenyl)pyridazin-3-yl]azepane
PubChem CID53104590
Molecular FormulaC22H30N4O2S
Molecular Weight414.58 g/mol
Exact Mass414.21
IUPAC Name1-[6-(4-methyl-3-piperidin-1-ylsulfonylphenyl)pyridazin-3-yl]azepane
SMILESCc1ccc(-c2ccc(N3CCCCCC3)nn2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C22H30N4O2S/c1-18-9-10-19(17-21(18)29(27,28)26-15-7-4-8-16-26)20-11-12-22(24-23-20)25-13-5-2-3-6-14-25/h9-12,17H,2-8,13-16H2,1H3
InChIKeyTXVYVUFTZVUWHR-UHFFFAOYSA-N
XLogP4.01
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
3-[4-(5-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-6-pyrrolidin-1-ylpyridazine
CID 122334482
4-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-methyl-1,3-thiazole
CID 20974210
N-[(4-chlorophenyl)methyl]-6-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)pyridazin-3-amine
CID 53104537
4-[[6-(4-methyl-3-piperidin-1-ylsulfonylphenyl)pyridazin-3-yl]amino]benzonitrile
CID 53104600
N-(4-methoxyphenyl)-6-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)pyridazin-3-amine
CID 53104534
N,2-dimethyl-5-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]benzenesulfonamide
CID 27262297
N-(2,5-difluorophenyl)-6-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)pyridazin-3-amine
CID 53010149
3-[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-6-piperidin-1-ylpyridazine
CID 122334812
5-[6-(4-benzylpiperidin-1-yl)pyridazin-3-yl]-2-methylbenzenesulfonamide
CID 27260550
3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-6-(4-methylphenyl)pyridazine
CID 42110751

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-methyl-3-piperidin-1-ylsulfonylphenyl)pyridazin-3-yl]azepane?
The IUPAC name of 1-[6-(4-methyl-3-piperidin-1-ylsulfonylphenyl)pyridazin-3-yl]azepane (CID 53104590) is 1-[6-(4-methyl-3-piperidin-1-ylsulfonylphenyl)pyridazin-3-yl]azepane.
What is the SMILES notation for 1-[6-(4-methyl-3-piperidin-1-ylsulfonylphenyl)pyridazin-3-yl]azepane?
The canonical SMILES for 1-[6-(4-methyl-3-piperidin-1-ylsulfonylphenyl)pyridazin-3-yl]azepane is Cc1ccc(-c2ccc(N3CCCCCC3)nn2)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of 1-[6-(4-methyl-3-piperidin-1-ylsulfonylphenyl)pyridazin-3-yl]azepane?
The InChIKey is TXVYVUFTZVUWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2S/c1-18-9-10-19(17-21(18)29(27,28)26-15-7-4-8-16-26)20-11-12-22(24-23-20)25-13-5-2-3-6-14-25/h9-12,17H,2-8,13-16H2,1H3.
What are the key properties of 1-[6-(4-methyl-3-piperidin-1-ylsulfonylphenyl)pyridazin-3-yl]azepane?
1-[6-(4-methyl-3-piperidin-1-ylsulfonylphenyl)pyridazin-3-yl]azepane has a molecular weight of 414.58 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-methyl-3-piperidin-1-ylsulfonylphenyl)pyridazin-3-yl]azepane is sourced from PubChem (CID 53104590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).