ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(2,3,4,5-tetrahydropyridin-6-yl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate

C31H38F3N5O5S — CID 22181181

About ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(2,3,4,5-tetrahydropyridin-6-yl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate

ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(2,3,4,5-tetrahydropyridin-6-yl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate (PubChem CID 22181181) has the molecular formula C31H38F3N5O5S and a molecular weight of 649.74 g/mol. Its IUPAC name is ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(2,3,4,5-tetrahydropyridin-6-yl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(2,3,4,5-tetrahydropyridin-6-yl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate
• PubChem CID: 22181181
• Molecular Formula: C31H38F3N5O5S
• Molecular Weight: 649.74 g/mol
• Exact Mass: 649.25
• IUPAC Name: ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(2,3,4,5-tetrahydropyridin-6-yl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate
• SMILES: [H]/N=C(\N)c1cccc(/C=C/CN(c2ccc(OC3CCN(C4=NCCCC4)CC3)c(C(F)(F)F)c2)S(=O)(=O)CC(=O)OCC)c1
• InChI: InChI=1S/C31H38F3N5O5S/c1-2-43-29(40)21-45(41,42)39(16-6-8-22-7-5-9-23(19-22)30(35)36)24-11-12-27(26(20-24)31(32,33)34)44-25-13-17-38(18-14-25)28-10-3-4-15-37-28/h5-9,11-12,19-20,25H,2-4,10,13-18,21H2,1H3,(H3,35,36)/b8-6+
• InChIKey: IVGOOIPZIOFKQN-SOFGYWHQSA-N
• XLogP: 4.83
• TPSA: 138.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.74
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(2,3,4,5-tetrahydropyridin-6-yl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate?

The IUPAC name of ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(2,3,4,5-tetrahydropyridin-6-yl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate (CID 22181181) is ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(2,3,4,5-tetrahydropyridin-6-yl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate.

What is the SMILES notation for ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(2,3,4,5-tetrahydropyridin-6-yl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate?

The canonical SMILES for ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(2,3,4,5-tetrahydropyridin-6-yl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate is [H]/N=C(\N)c1cccc(/C=C/CN(c2ccc(OC3CCN(C4=NCCCC4)CC3)c(C(F)(F)F)c2)S(=O)(=O)CC(=O)OCC)c1.

What is the InChIKey of ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(2,3,4,5-tetrahydropyridin-6-yl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate?

The InChIKey is IVGOOIPZIOFKQN-SOFGYWHQSA-N. The full InChI is InChI=1S/C31H38F3N5O5S/c1-2-43-29(40)21-45(41,42)39(16-6-8-22-7-5-9-23(19-22)30(35)36)24-11-12-27(26(20-24)31(32,33)34)44-25-13-17-38(18-14-25)28-10-3-4-15-37-28/h5-9,11-12,19-20,25H,2-4,10,13-18,21H2,1H3,(H3,35,36)/b8-6+.

What are the key properties of ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(2,3,4,5-tetrahydropyridin-6-yl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate?

ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(2,3,4,5-tetrahydropyridin-6-yl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate has a molecular weight of 649.74 g/mol, XLogP of 4.83, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(2,3,4,5-tetrahydropyridin-6-yl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate is sourced from PubChem (CID 22181181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).