1-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone

C28H40N6O4S — CID 122336990

About 1-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone

1-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone (PubChem CID 122336990) has the molecular formula C28H40N6O4S and a molecular weight of 556.73 g/mol. Its IUPAC name is 1-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone.

Molecular Properties

• Compound Name: 1-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
• PubChem CID: 122336990
• Molecular Formula: C28H40N6O4S
• Molecular Weight: 556.73 g/mol
• Exact Mass: 556.28
• IUPAC Name: 1-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
• SMILES: CC(C)S(=O)(=O)c1ccc(CC(=O)N2CCN(c3ccc(N4CCN(CC5CCCO5)CC4)nn3)CC2)cc1
• InChI: InChI=1S/C28H40N6O4S/c1-22(2)39(36,37)25-7-5-23(6-8-25)20-28(35)34-17-15-33(16-18-34)27-10-9-26(29-30-27)32-13-11-31(12-14-32)21-24-4-3-19-38-24/h5-10,22,24H,3-4,11-21H2,1-2H3
• InChIKey: DFMYYAWFPTYGRM-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 99.18 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.73
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone?

The IUPAC name of 1-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone (CID 122336990) is 1-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone.

What is the SMILES notation for 1-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone?

The canonical SMILES for 1-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone is CC(C)S(=O)(=O)c1ccc(CC(=O)N2CCN(c3ccc(N4CCN(CC5CCCO5)CC4)nn3)CC2)cc1.

What is the InChIKey of 1-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone?

The InChIKey is DFMYYAWFPTYGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N6O4S/c1-22(2)39(36,37)25-7-5-23(6-8-25)20-28(35)34-17-15-33(16-18-34)27-10-9-26(29-30-27)32-13-11-31(12-14-32)21-24-4-3-19-38-24/h5-10,22,24H,3-4,11-21H2,1-2H3.

What are the key properties of 1-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone?

1-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone has a molecular weight of 556.73 g/mol, XLogP of 1.85, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone is sourced from PubChem (CID 122336990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).