3-(4-methylsulfonylpiperazin-1-yl)-6-(4-phenylmethoxycyclohexyl)oxypyridazine

C22H30N4O4S — CID 66777758

IUPAC3-(4-methylsulfonylpiperazin-1-yl)-6-(4-phenylmethoxycyclohexyl)oxypyridazine
SMILESCS(=O)(=O)N1CCN(c2ccc(OC3CCC(OCc4ccccc4)CC3)nn2)CC1
InChIInChI=1S/C22H30N4O4S/c1-31(27,28)26-15-13-25(14-16-26)21-11-12-22(24-23-21)30-20-9-7-19(8-10-20)29-17-18-5-3-2-4-6-18/h2-6,11-12,19-20H,7-10,13-17H2,1H3
InChIKeyAICNRJPXYRGDKM-UHFFFAOYSA-N
MW446.57 g/mol
LogP2.46
Rot. Bonds7

About 3-(4-methylsulfonylpiperazin-1-yl)-6-(4-phenylmethoxycyclohexyl)oxypyridazine

3-(4-methylsulfonylpiperazin-1-yl)-6-(4-phenylmethoxycyclohexyl)oxypyridazine (PubChem CID 66777758) has the molecular formula C22H30N4O4S and a molecular weight of 446.57 g/mol. Its IUPAC name is 3-(4-methylsulfonylpiperazin-1-yl)-6-(4-phenylmethoxycyclohexyl)oxypyridazine.

Molecular Properties

Compound Name3-(4-methylsulfonylpiperazin-1-yl)-6-(4-phenylmethoxycyclohexyl)oxypyridazine
PubChem CID66777758
Molecular FormulaC22H30N4O4S
Molecular Weight446.57 g/mol
Exact Mass446.20
IUPAC Name3-(4-methylsulfonylpiperazin-1-yl)-6-(4-phenylmethoxycyclohexyl)oxypyridazine
SMILESCS(=O)(=O)N1CCN(c2ccc(OC3CCC(OCc4ccccc4)CC3)nn2)CC1
InChIInChI=1S/C22H30N4O4S/c1-31(27,28)26-15-13-25(14-16-26)21-11-12-22(24-23-21)30-20-9-7-19(8-10-20)29-17-18-5-3-2-4-6-18/h2-6,11-12,19-20H,7-10,13-17H2,1H3
InChIKeyAICNRJPXYRGDKM-UHFFFAOYSA-N
XLogP2.46
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfonylpiperazin-1-yl)-6-(4-phenylmethoxycyclohexyl)oxypyridazine?
The IUPAC name of 3-(4-methylsulfonylpiperazin-1-yl)-6-(4-phenylmethoxycyclohexyl)oxypyridazine (CID 66777758) is 3-(4-methylsulfonylpiperazin-1-yl)-6-(4-phenylmethoxycyclohexyl)oxypyridazine.
What is the SMILES notation for 3-(4-methylsulfonylpiperazin-1-yl)-6-(4-phenylmethoxycyclohexyl)oxypyridazine?
The canonical SMILES for 3-(4-methylsulfonylpiperazin-1-yl)-6-(4-phenylmethoxycyclohexyl)oxypyridazine is CS(=O)(=O)N1CCN(c2ccc(OC3CCC(OCc4ccccc4)CC3)nn2)CC1.
What is the InChIKey of 3-(4-methylsulfonylpiperazin-1-yl)-6-(4-phenylmethoxycyclohexyl)oxypyridazine?
The InChIKey is AICNRJPXYRGDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4S/c1-31(27,28)26-15-13-25(14-16-26)21-11-12-22(24-23-21)30-20-9-7-19(8-10-20)29-17-18-5-3-2-4-6-18/h2-6,11-12,19-20H,7-10,13-17H2,1H3.
What are the key properties of 3-(4-methylsulfonylpiperazin-1-yl)-6-(4-phenylmethoxycyclohexyl)oxypyridazine?
3-(4-methylsulfonylpiperazin-1-yl)-6-(4-phenylmethoxycyclohexyl)oxypyridazine has a molecular weight of 446.57 g/mol, XLogP of 2.46, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfonylpiperazin-1-yl)-6-(4-phenylmethoxycyclohexyl)oxypyridazine is sourced from PubChem (CID 66777758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).