3-(4-methylsulfonylphenyl)-6-(1-piperidin-4-ylpiperidin-2-yl)pyridazine

C21H28N4O2S — CID 90985185

IUPAC3-(4-methylsulfonylphenyl)-6-(1-piperidin-4-ylpiperidin-2-yl)pyridazine
SMILESCS(=O)(=O)c1ccc(-c2ccc(C3CCCCN3C3CCNCC3)nn2)cc1
InChIInChI=1S/C21H28N4O2S/c1-28(26,27)18-7-5-16(6-8-18)19-9-10-20(24-23-19)21-4-2-3-15-25(21)17-11-13-22-14-12-17/h5-10,17,21-22H,2-4,11-15H2,1H3
InChIKeySPWAXEGCFYRGRC-UHFFFAOYSA-N
MW400.55 g/mol
LogP2.83
Rot. Bonds4

About 3-(4-methylsulfonylphenyl)-6-(1-piperidin-4-ylpiperidin-2-yl)pyridazine

3-(4-methylsulfonylphenyl)-6-(1-piperidin-4-ylpiperidin-2-yl)pyridazine (PubChem CID 90985185) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is 3-(4-methylsulfonylphenyl)-6-(1-piperidin-4-ylpiperidin-2-yl)pyridazine.

Molecular Properties

Compound Name3-(4-methylsulfonylphenyl)-6-(1-piperidin-4-ylpiperidin-2-yl)pyridazine
PubChem CID90985185
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC Name3-(4-methylsulfonylphenyl)-6-(1-piperidin-4-ylpiperidin-2-yl)pyridazine
SMILESCS(=O)(=O)c1ccc(-c2ccc(C3CCCCN3C3CCNCC3)nn2)cc1
InChIInChI=1S/C21H28N4O2S/c1-28(26,27)18-7-5-16(6-8-18)19-9-10-20(24-23-19)21-4-2-3-15-25(21)17-11-13-22-14-12-17/h5-10,17,21-22H,2-4,11-15H2,1H3
InChIKeySPWAXEGCFYRGRC-UHFFFAOYSA-N
XLogP2.83
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-methylsulfonylphenyl)-2-piperidin-4-yl-[1,3]thiazolo[5,4-b]pyridine
CID 131985315
(3S)-4-cyclopentyl-3-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]morpholine
CID 100660221
5-(4-methylsulfonylphenyl)-2-piperidin-4-yl-1,3-thiazole
CID 150283484
2-(4-methylsulfonylphenyl)-5-(piperidin-4-yloxymethyl)pyrazine
CID 68892366
5-(4-methylsulfonylphenyl)-N-pyrrolidin-3-yl-1H-pyrazol-3-amine
CID 114697922
4-(4-methylsulfonylpyrazol-1-yl)azepane
CID 165477573
(6S)-2-(4-methylsulfonylphenyl)-6-piperidin-4-yl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine
CID 162735690
(2R,3R)-2-methyl-N-[6-(4-methylsulfonylphenyl)pyridazin-3-yl]-1-azabicyclo[2.2.2]octan-3-amine
CID 91179773
9-(4-methylsulfonylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719614
2-methyl-4-(4-methylsulfonylphenyl)-6-[(3S)-pyrrolidin-3-yl]pyrimidine
CID 95825585
5-methylsulfonyl-2-[(2R)-2-piperidin-4-yl-2,3-dihydro-1-benzofuran-5-yl]pyridine
CID 67973749
(3S)-3-(2,6-difluoro-4-methylsulfonylphenoxy)-1-piperidin-4-ylpyrrolidin-2-one;hydrochloride
CID 66800457

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfonylphenyl)-6-(1-piperidin-4-ylpiperidin-2-yl)pyridazine?
The IUPAC name of 3-(4-methylsulfonylphenyl)-6-(1-piperidin-4-ylpiperidin-2-yl)pyridazine (CID 90985185) is 3-(4-methylsulfonylphenyl)-6-(1-piperidin-4-ylpiperidin-2-yl)pyridazine.
What is the SMILES notation for 3-(4-methylsulfonylphenyl)-6-(1-piperidin-4-ylpiperidin-2-yl)pyridazine?
The canonical SMILES for 3-(4-methylsulfonylphenyl)-6-(1-piperidin-4-ylpiperidin-2-yl)pyridazine is CS(=O)(=O)c1ccc(-c2ccc(C3CCCCN3C3CCNCC3)nn2)cc1.
What is the InChIKey of 3-(4-methylsulfonylphenyl)-6-(1-piperidin-4-ylpiperidin-2-yl)pyridazine?
The InChIKey is SPWAXEGCFYRGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-28(26,27)18-7-5-16(6-8-18)19-9-10-20(24-23-19)21-4-2-3-15-25(21)17-11-13-22-14-12-17/h5-10,17,21-22H,2-4,11-15H2,1H3.
What are the key properties of 3-(4-methylsulfonylphenyl)-6-(1-piperidin-4-ylpiperidin-2-yl)pyridazine?
3-(4-methylsulfonylphenyl)-6-(1-piperidin-4-ylpiperidin-2-yl)pyridazine has a molecular weight of 400.55 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfonylphenyl)-6-(1-piperidin-4-ylpiperidin-2-yl)pyridazine is sourced from PubChem (CID 90985185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).