ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-methylphenyl]sulfamoyl]acetate

C28H37N5O5S — CID 10302953

About ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-methylphenyl]sulfamoyl]acetate

ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-methylphenyl]sulfamoyl]acetate (PubChem CID 10302953) has the molecular formula C28H37N5O5S and a molecular weight of 555.70 g/mol. Its IUPAC name is ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-methylphenyl]sulfamoyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-methylphenyl]sulfamoyl]acetate
• PubChem CID: 10302953
• Molecular Formula: C28H37N5O5S
• Molecular Weight: 555.70 g/mol
• Exact Mass: 555.25
• IUPAC Name: ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-methylphenyl]sulfamoyl]acetate
• SMILES: [H]/N=C(\N)c1cccc(/C=C/CN(c2ccc(OC3CCN(/C(C)=N/[H])CC3)c(C)c2)S(=O)(=O)CC(=O)OCC)c1
• InChI: InChI=1S/C28H37N5O5S/c1-4-37-27(34)19-39(35,36)33(14-6-8-22-7-5-9-23(18-22)28(30)31)24-10-11-26(20(2)17-24)38-25-12-15-32(16-13-25)21(3)29/h5-11,17-18,25,29H,4,12-16,19H2,1-3H3,(H3,30,31)/b8-6+,29-21+
• InChIKey: KHRQKKVOUGZBAA-JNKNYTOWSA-N
• XLogP: 3.53
• TPSA: 149.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.70
LogP ≤ 5	3.53
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-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-methylphenyl]sulfamoyl]acetate?

The IUPAC name of ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-methylphenyl]sulfamoyl]acetate (CID 10302953) is ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-methylphenyl]sulfamoyl]acetate.

What is the SMILES notation for ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-methylphenyl]sulfamoyl]acetate?

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

What is the InChIKey of ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-methylphenyl]sulfamoyl]acetate?

The InChIKey is KHRQKKVOUGZBAA-JNKNYTOWSA-N. The full InChI is InChI=1S/C28H37N5O5S/c1-4-37-27(34)19-39(35,36)33(14-6-8-22-7-5-9-23(18-22)28(30)31)24-10-11-26(20(2)17-24)38-25-12-15-32(16-13-25)21(3)29/h5-11,17-18,25,29H,4,12-16,19H2,1-3H3,(H3,30,31)/b8-6+,29-21+.

What are the key properties of ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-methylphenyl]sulfamoyl]acetate?

ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-methylphenyl]sulfamoyl]acetate has a molecular weight of 555.70 g/mol, XLogP of 3.53, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-methylphenyl]sulfamoyl]acetate is sourced from PubChem (CID 10302953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).