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

C32H40Cl2N6O5S — CID 146241343

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

ethyl 3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(sulfamoylmethyl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]propanoate (PubChem CID 146241343) has the molecular formula C32H40Cl2N6O5S and a molecular weight of 691.68 g/mol. Its IUPAC name is ethyl 3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(sulfamoylmethyl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(sulfamoylmethyl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]propanoate
• PubChem CID: 146241343
• Molecular Formula: C32H40Cl2N6O5S
• Molecular Weight: 691.68 g/mol
• Exact Mass: 690.22
• IUPAC Name: ethyl 3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(sulfamoylmethyl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]propanoate
• SMILES: CCOC(=O)CCN1CCN(c2ccc(Oc3cc(CN4CCC(CS(N)(=O)=O)CC4)cc(-c4cc(Cl)cc(Cl)c4)n3)cn2)CC1
• InChI: InChI=1S/C32H40Cl2N6O5S/c1-2-44-32(41)7-10-38-11-13-40(14-12-38)30-4-3-28(20-36-30)45-31-16-24(15-29(37-31)25-17-26(33)19-27(34)18-25)21-39-8-5-23(6-9-39)22-46(35,42)43/h3-4,15-20,23H,2,5-14,21-22H2,1H3,(H2,35,42,43)
• InChIKey: BUYBTPZVEPJOKP-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 131.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	691.68
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(sulfamoylmethyl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]propanoate (CID 146241343) is ethyl 3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(sulfamoylmethyl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]propanoate.

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

The canonical SMILES for ethyl 3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(sulfamoylmethyl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]propanoate is CCOC(=O)CCN1CCN(c2ccc(Oc3cc(CN4CCC(CS(N)(=O)=O)CC4)cc(-c4cc(Cl)cc(Cl)c4)n3)cn2)CC1.

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

The InChIKey is BUYBTPZVEPJOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40Cl2N6O5S/c1-2-44-32(41)7-10-38-11-13-40(14-12-38)30-4-3-28(20-36-30)45-31-16-24(15-29(37-31)25-17-26(33)19-27(34)18-25)21-39-8-5-23(6-9-39)22-46(35,42)43/h3-4,15-20,23H,2,5-14,21-22H2,1H3,(H2,35,42,43).

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

ethyl 3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(sulfamoylmethyl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]propanoate has a molecular weight of 691.68 g/mol, XLogP of 4.82, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(sulfamoylmethyl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]propanoate is sourced from PubChem (CID 146241343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).