3-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-4-yl]oxy-6-methylpyridazine

C17H19Cl2N3O3S — CID 90559750

IUPAC3-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-4-yl]oxy-6-methylpyridazine
SMILESCc1ccc(OC2CCN(S(=O)(=O)c3cc(C)c(Cl)cc3Cl)CC2)nn1
InChIInChI=1S/C17H19Cl2N3O3S/c1-11-9-16(15(19)10-14(11)18)26(23,24)22-7-5-13(6-8-22)25-17-4-3-12(2)20-21-17/h3-4,9-10,13H,5-8H2,1-2H3
InChIKeyNJRDSVJATORAEL-UHFFFAOYSA-N
MW416.33 g/mol
LogP3.63
Rot. Bonds4

About 3-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-4-yl]oxy-6-methylpyridazine

3-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-4-yl]oxy-6-methylpyridazine (PubChem CID 90559750) has the molecular formula C17H19Cl2N3O3S and a molecular weight of 416.33 g/mol. Its IUPAC name is 3-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-4-yl]oxy-6-methylpyridazine.

Molecular Properties

Compound Name3-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-4-yl]oxy-6-methylpyridazine
PubChem CID90559750
Molecular FormulaC17H19Cl2N3O3S
Molecular Weight416.33 g/mol
Exact Mass415.05
IUPAC Name3-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-4-yl]oxy-6-methylpyridazine
SMILESCc1ccc(OC2CCN(S(=O)(=O)c3cc(C)c(Cl)cc3Cl)CC2)nn1
InChIInChI=1S/C17H19Cl2N3O3S/c1-11-9-16(15(19)10-14(11)18)26(23,24)22-7-5-13(6-8-22)25-17-4-3-12(2)20-21-17/h3-4,9-10,13H,5-8H2,1-2H3
InChIKeyNJRDSVJATORAEL-UHFFFAOYSA-N
XLogP3.63
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.33
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-4-yl]oxy-6-methylpyridazine?
The IUPAC name of 3-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-4-yl]oxy-6-methylpyridazine (CID 90559750) is 3-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-4-yl]oxy-6-methylpyridazine.
What is the SMILES notation for 3-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-4-yl]oxy-6-methylpyridazine?
The canonical SMILES for 3-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-4-yl]oxy-6-methylpyridazine is Cc1ccc(OC2CCN(S(=O)(=O)c3cc(C)c(Cl)cc3Cl)CC2)nn1.
What is the InChIKey of 3-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-4-yl]oxy-6-methylpyridazine?
The InChIKey is NJRDSVJATORAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2N3O3S/c1-11-9-16(15(19)10-14(11)18)26(23,24)22-7-5-13(6-8-22)25-17-4-3-12(2)20-21-17/h3-4,9-10,13H,5-8H2,1-2H3.
What are the key properties of 3-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-4-yl]oxy-6-methylpyridazine?
3-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-4-yl]oxy-6-methylpyridazine has a molecular weight of 416.33 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-4-yl]oxy-6-methylpyridazine is sourced from PubChem (CID 90559750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).