3-(4-ethylsulfonylphenyl)-6-[(4-propan-2-ylpiperazin-1-yl)methyl]pyridazine;dihydrochloride

C20H30Cl2N4O2S — CID 141230328

IUPAC3-(4-ethylsulfonylphenyl)-6-[(4-propan-2-ylpiperazin-1-yl)methyl]pyridazine;dihydrochloride
SMILESCCS(=O)(=O)c1ccc(-c2ccc(CN3CCN(C(C)C)CC3)nn2)cc1.Cl.Cl
InChIInChI=1S/C20H28N4O2S.2ClH/c1-4-27(25,26)19-8-5-17(6-9-19)20-10-7-18(21-22-20)15-23-11-13-24(14-12-23)16(2)3;;/h5-10,16H,4,11-15H2,1-3H3;2*1H
InChIKeyXKDPVBBSXOHQIA-UHFFFAOYSA-N
MW461.46 g/mol
LogP3.31
Rot. Bonds6

About 3-(4-ethylsulfonylphenyl)-6-[(4-propan-2-ylpiperazin-1-yl)methyl]pyridazine;dihydrochloride

3-(4-ethylsulfonylphenyl)-6-[(4-propan-2-ylpiperazin-1-yl)methyl]pyridazine;dihydrochloride (PubChem CID 141230328) has the molecular formula C20H30Cl2N4O2S and a molecular weight of 461.46 g/mol. Its IUPAC name is 3-(4-ethylsulfonylphenyl)-6-[(4-propan-2-ylpiperazin-1-yl)methyl]pyridazine;dihydrochloride.

Molecular Properties

Compound Name3-(4-ethylsulfonylphenyl)-6-[(4-propan-2-ylpiperazin-1-yl)methyl]pyridazine;dihydrochloride
PubChem CID141230328
Molecular FormulaC20H30Cl2N4O2S
Molecular Weight461.46 g/mol
Exact Mass460.15
IUPAC Name3-(4-ethylsulfonylphenyl)-6-[(4-propan-2-ylpiperazin-1-yl)methyl]pyridazine;dihydrochloride
SMILESCCS(=O)(=O)c1ccc(-c2ccc(CN3CCN(C(C)C)CC3)nn2)cc1.Cl.Cl
InChIInChI=1S/C20H28N4O2S.2ClH/c1-4-27(25,26)19-8-5-17(6-9-19)20-10-7-18(21-22-20)15-23-11-13-24(14-12-23)16(2)3;;/h5-10,16H,4,11-15H2,1-3H3;2*1H
InChIKeyXKDPVBBSXOHQIA-UHFFFAOYSA-N
XLogP3.31
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.46
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylsulfonylphenyl)-6-[(4-propan-2-ylpiperazin-1-yl)methyl]pyridazine;dihydrochloride?
The IUPAC name of 3-(4-ethylsulfonylphenyl)-6-[(4-propan-2-ylpiperazin-1-yl)methyl]pyridazine;dihydrochloride (CID 141230328) is 3-(4-ethylsulfonylphenyl)-6-[(4-propan-2-ylpiperazin-1-yl)methyl]pyridazine;dihydrochloride.
What is the SMILES notation for 3-(4-ethylsulfonylphenyl)-6-[(4-propan-2-ylpiperazin-1-yl)methyl]pyridazine;dihydrochloride?
The canonical SMILES for 3-(4-ethylsulfonylphenyl)-6-[(4-propan-2-ylpiperazin-1-yl)methyl]pyridazine;dihydrochloride is CCS(=O)(=O)c1ccc(-c2ccc(CN3CCN(C(C)C)CC3)nn2)cc1.Cl.Cl.
What is the InChIKey of 3-(4-ethylsulfonylphenyl)-6-[(4-propan-2-ylpiperazin-1-yl)methyl]pyridazine;dihydrochloride?
The InChIKey is XKDPVBBSXOHQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S.2ClH/c1-4-27(25,26)19-8-5-17(6-9-19)20-10-7-18(21-22-20)15-23-11-13-24(14-12-23)16(2)3;;/h5-10,16H,4,11-15H2,1-3H3;2*1H.
What are the key properties of 3-(4-ethylsulfonylphenyl)-6-[(4-propan-2-ylpiperazin-1-yl)methyl]pyridazine;dihydrochloride?
3-(4-ethylsulfonylphenyl)-6-[(4-propan-2-ylpiperazin-1-yl)methyl]pyridazine;dihydrochloride has a molecular weight of 461.46 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylsulfonylphenyl)-6-[(4-propan-2-ylpiperazin-1-yl)methyl]pyridazine;dihydrochloride is sourced from PubChem (CID 141230328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).