ethyl 2-[[4-[1-(benzenecarboximidoyl)piperidin-4-yl]oxy-3-chlorophenyl]-[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]sulfamoyl]acetate;dihydrochloride

C32H38Cl3N5O5S — CID 22181083

About ethyl 2-[[4-[1-(benzenecarboximidoyl)piperidin-4-yl]oxy-3-chlorophenyl]-[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]sulfamoyl]acetate;dihydrochloride

ethyl 2-[[4-[1-(benzenecarboximidoyl)piperidin-4-yl]oxy-3-chlorophenyl]-[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]sulfamoyl]acetate;dihydrochloride (PubChem CID 22181083) has the molecular formula C32H38Cl3N5O5S and a molecular weight of 711.11 g/mol. Its IUPAC name is ethyl 2-[[4-[1-(benzenecarboximidoyl)piperidin-4-yl]oxy-3-chlorophenyl]-[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]sulfamoyl]acetate;dihydrochloride.

Molecular Properties

• Compound Name: ethyl 2-[[4-[1-(benzenecarboximidoyl)piperidin-4-yl]oxy-3-chlorophenyl]-[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]sulfamoyl]acetate;dihydrochloride
• PubChem CID: 22181083
• Molecular Formula: C32H38Cl3N5O5S
• Molecular Weight: 711.11 g/mol
• Exact Mass: 709.17
• IUPAC Name: ethyl 2-[[4-[1-(benzenecarboximidoyl)piperidin-4-yl]oxy-3-chlorophenyl]-[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]sulfamoyl]acetate;dihydrochloride
• SMILES: Cl.Cl.[H]/N=C(\N)c1cccc(/C=C/CN(c2ccc(OC3CCN(/C(=N/[H])c4ccccc4)CC3)c(Cl)c2)S(=O)(=O)CC(=O)OCC)c1
• InChI: InChI=1S/C32H36ClN5O5S.2ClH/c1-2-42-30(39)22-44(40,41)38(17-7-9-23-8-6-12-25(20-23)31(34)35)26-13-14-29(28(33)21-26)43-27-15-18-37(19-16-27)32(36)24-10-4-3-5-11-24;;/h3-14,20-21,27,36H,2,15-19,22H2,1H3,(H3,34,35);2*1H/b9-7+,36-32+
• InChIKey: ATESMLNCXIGACD-RFVJGPCDSA-N
• XLogP: 5.75
• TPSA: 149.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.11
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[[4-[1-(benzenecarboximidoyl)piperidin-4-yl]oxy-3-chlorophenyl]-[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]sulfamoyl]acetate;dihydrochloride?

The IUPAC name of ethyl 2-[[4-[1-(benzenecarboximidoyl)piperidin-4-yl]oxy-3-chlorophenyl]-[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]sulfamoyl]acetate;dihydrochloride (CID 22181083) is ethyl 2-[[4-[1-(benzenecarboximidoyl)piperidin-4-yl]oxy-3-chlorophenyl]-[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]sulfamoyl]acetate;dihydrochloride.

What is the SMILES notation for ethyl 2-[[4-[1-(benzenecarboximidoyl)piperidin-4-yl]oxy-3-chlorophenyl]-[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]sulfamoyl]acetate;dihydrochloride?

The canonical SMILES for ethyl 2-[[4-[1-(benzenecarboximidoyl)piperidin-4-yl]oxy-3-chlorophenyl]-[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]sulfamoyl]acetate;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1cccc(/C=C/CN(c2ccc(OC3CCN(/C(=N/[H])c4ccccc4)CC3)c(Cl)c2)S(=O)(=O)CC(=O)OCC)c1.

What is the InChIKey of ethyl 2-[[4-[1-(benzenecarboximidoyl)piperidin-4-yl]oxy-3-chlorophenyl]-[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]sulfamoyl]acetate;dihydrochloride?

The InChIKey is ATESMLNCXIGACD-RFVJGPCDSA-N. The full InChI is InChI=1S/C32H36ClN5O5S.2ClH/c1-2-42-30(39)22-44(40,41)38(17-7-9-23-8-6-12-25(20-23)31(34)35)26-13-14-29(28(33)21-26)43-27-15-18-37(19-16-27)32(36)24-10-4-3-5-11-24;;/h3-14,20-21,27,36H,2,15-19,22H2,1H3,(H3,34,35);2*1H/b9-7+,36-32+;;.

What are the key properties of ethyl 2-[[4-[1-(benzenecarboximidoyl)piperidin-4-yl]oxy-3-chlorophenyl]-[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]sulfamoyl]acetate;dihydrochloride?

ethyl 2-[[4-[1-(benzenecarboximidoyl)piperidin-4-yl]oxy-3-chlorophenyl]-[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]sulfamoyl]acetate;dihydrochloride has a molecular weight of 711.11 g/mol, XLogP of 5.75, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-[1-(benzenecarboximidoyl)piperidin-4-yl]oxy-3-chlorophenyl]-[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]sulfamoyl]acetate;dihydrochloride is sourced from PubChem (CID 22181083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).