[1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl] methanesulfonate

C27H31Cl2N5O4S — CID 175108222

About [1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl] methanesulfonate

[1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl] methanesulfonate (PubChem CID 175108222) has the molecular formula C27H31Cl2N5O4S and a molecular weight of 592.55 g/mol. Its IUPAC name is [1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl] methanesulfonate.

Molecular Properties

• Compound Name: [1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl] methanesulfonate
• PubChem CID: 175108222
• Molecular Formula: C27H31Cl2N5O4S
• Molecular Weight: 592.55 g/mol
• Exact Mass: 591.15
• IUPAC Name: [1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl] methanesulfonate
• SMILES: CS(=O)(=O)OC1CCN(Cc2cc(Oc3ccc(N4CCNCC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
• InChI: InChI=1S/C27H31Cl2N5O4S/c1-39(35,36)38-23-4-8-33(9-5-23)18-19-12-25(20-14-21(28)16-22(29)15-20)32-27(13-19)37-24-2-3-26(31-17-24)34-10-6-30-7-11-34/h2-3,12-17,23,30H,4-11,18H2,1H3
• InChIKey: SSKNQWJXQZOKKE-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 96.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.55
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl] methanesulfonate?

The IUPAC name of [1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl] methanesulfonate (CID 175108222) is [1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl] methanesulfonate.

What is the SMILES notation for [1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl] methanesulfonate?

The canonical SMILES for [1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl] methanesulfonate is CS(=O)(=O)OC1CCN(Cc2cc(Oc3ccc(N4CCNCC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1.

What is the InChIKey of [1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl] methanesulfonate?

The InChIKey is SSKNQWJXQZOKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31Cl2N5O4S/c1-39(35,36)38-23-4-8-33(9-5-23)18-19-12-25(20-14-21(28)16-22(29)15-20)32-27(13-19)37-24-2-3-26(31-17-24)34-10-6-30-7-11-34/h2-3,12-17,23,30H,4-11,18H2,1H3.

What are the key properties of [1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl] methanesulfonate?

[1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl] methanesulfonate has a molecular weight of 592.55 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl] methanesulfonate is sourced from PubChem (CID 175108222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).