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

C31H39Cl2N7O4S — CID 166583770

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

N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(3-sulfamoylpropyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]formamide (PubChem CID 166583770) has the molecular formula C31H39Cl2N7O4S and a molecular weight of 676.67 g/mol. Its IUPAC name is N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(3-sulfamoylpropyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]formamide.

Molecular Properties

• Compound Name: N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(3-sulfamoylpropyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]formamide
• PubChem CID: 166583770
• Molecular Formula: C31H39Cl2N7O4S
• Molecular Weight: 676.67 g/mol
• Exact Mass: 675.22
• IUPAC Name: N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(3-sulfamoylpropyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]formamide
• SMILES: NS(=O)(=O)CCCN1CCN(c2ccc(Oc3cc(CN4CCC(CNC=O)CC4)cc(-c4cc(Cl)cc(Cl)c4)n3)cn2)CC1
• InChI: InChI=1S/C31H39Cl2N7O4S/c32-26-16-25(17-27(33)18-26)29-14-24(21-39-7-4-23(5-8-39)19-35-22-41)15-31(37-29)44-28-2-3-30(36-20-28)40-11-9-38(10-12-40)6-1-13-45(34,42)43/h2-3,14-18,20,22-23H,1,4-13,19,21H2,(H,35,41)(H2,34,42,43)
• InChIKey: PREOOIWBVPHFDL-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 133.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	676.67
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(3-sulfamoylpropyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]formamide (CID 166583770) is N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(3-sulfamoylpropyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]formamide.

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

The canonical SMILES for N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(3-sulfamoylpropyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]formamide is NS(=O)(=O)CCCN1CCN(c2ccc(Oc3cc(CN4CCC(CNC=O)CC4)cc(-c4cc(Cl)cc(Cl)c4)n3)cn2)CC1.

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

The InChIKey is PREOOIWBVPHFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39Cl2N7O4S/c32-26-16-25(17-27(33)18-26)29-14-24(21-39-7-4-23(5-8-39)19-35-22-41)15-31(37-29)44-28-2-3-30(36-20-28)40-11-9-38(10-12-40)6-1-13-45(34,42)43/h2-3,14-18,20,22-23H,1,4-13,19,21H2,(H,35,41)(H2,34,42,43).

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

N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(3-sulfamoylpropyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]formamide has a molecular weight of 676.67 g/mol, XLogP of 4.00, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(3-sulfamoylpropyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]formamide is sourced from PubChem (CID 166583770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).