ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-(1-pyridin-2-ylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetate

C30H34ClN5O5S — CID 22181224

About ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-(1-pyridin-2-ylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetate

ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-(1-pyridin-2-ylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetate (PubChem CID 22181224) has the molecular formula C30H34ClN5O5S and a molecular weight of 612.15 g/mol. Its IUPAC name is ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-(1-pyridin-2-ylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-(1-pyridin-2-ylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetate
• PubChem CID: 22181224
• Molecular Formula: C30H34ClN5O5S
• Molecular Weight: 612.15 g/mol
• Exact Mass: 611.20
• IUPAC Name: ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-(1-pyridin-2-ylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetate
• SMILES: [H]/N=C(\N)c1cccc(/C=C/CN(c2ccc(OC3CCN(c4ccccn4)CC3)c(Cl)c2)S(=O)(=O)CC(=O)OCC)c1
• InChI: InChI=1S/C30H34ClN5O5S/c1-2-40-29(37)21-42(38,39)36(16-6-8-22-7-5-9-23(19-22)30(32)33)24-11-12-27(26(31)20-24)41-25-13-17-35(18-14-25)28-10-3-4-15-34-28/h3-12,15,19-20,25H,2,13-14,16-18,21H2,1H3,(H3,32,33)/b8-6+
• InChIKey: FOPQQCAKPHNTHN-SOFGYWHQSA-N
• XLogP: 4.48
• TPSA: 138.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.15
LogP ≤ 5	4.48
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]-[3-chloro-4-(1-pyridin-2-ylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetate?

The IUPAC name of ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-(1-pyridin-2-ylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetate (CID 22181224) is ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-(1-pyridin-2-ylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetate.

What is the SMILES notation for ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-(1-pyridin-2-ylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetate?

The canonical SMILES for ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-(1-pyridin-2-ylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetate is [H]/N=C(\N)c1cccc(/C=C/CN(c2ccc(OC3CCN(c4ccccn4)CC3)c(Cl)c2)S(=O)(=O)CC(=O)OCC)c1.

What is the InChIKey of ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-(1-pyridin-2-ylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetate?

The InChIKey is FOPQQCAKPHNTHN-SOFGYWHQSA-N. The full InChI is InChI=1S/C30H34ClN5O5S/c1-2-40-29(37)21-42(38,39)36(16-6-8-22-7-5-9-23(19-22)30(32)33)24-11-12-27(26(31)20-24)41-25-13-17-35(18-14-25)28-10-3-4-15-34-28/h3-12,15,19-20,25H,2,13-14,16-18,21H2,1H3,(H3,32,33)/b8-6+.

What are the key properties of ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-(1-pyridin-2-ylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetate?

ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-(1-pyridin-2-ylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetate has a molecular weight of 612.15 g/mol, XLogP of 4.48, 12 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]-[3-chloro-4-(1-pyridin-2-ylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetate is sourced from PubChem (CID 22181224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).