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

C27H34ClN5O5S — CID 73450007

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

ethyl 2-[3-(3-carbamimidoylphenyl)prop-2-enyl-[3-chloro-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetate (PubChem CID 73450007) has the molecular formula C27H34ClN5O5S and a molecular weight of 576.12 g/mol. Its IUPAC name is ethyl 2-[3-(3-carbamimidoylphenyl)prop-2-enyl-[3-chloro-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[3-(3-carbamimidoylphenyl)prop-2-enyl-[3-chloro-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetate
• PubChem CID: 73450007
• Molecular Formula: C27H34ClN5O5S
• Molecular Weight: 576.12 g/mol
• Exact Mass: 575.20
• IUPAC Name: ethyl 2-[3-(3-carbamimidoylphenyl)prop-2-enyl-[3-chloro-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetate
• SMILES: [H]/N=C(\N)c1cccc(C=CCN(c2ccc(OC3CCN(/C(C)=N/[H])CC3)c(Cl)c2)S(=O)(=O)CC(=O)OCC)c1
• InChI: InChI=1S/C27H34ClN5O5S/c1-3-37-26(34)18-39(35,36)33(13-5-7-20-6-4-8-21(16-20)27(30)31)22-9-10-25(24(28)17-22)38-23-11-14-32(15-12-23)19(2)29/h4-10,16-17,23,29H,3,11-15,18H2,1-2H3,(H3,30,31)/b7-5?,29-19+
• InChIKey: JUYIWQRXHDCGJO-CRAREDPHSA-N
• XLogP: 3.88
• 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	576.12
LogP ≤ 5	3.88
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-[3-(3-carbamimidoylphenyl)prop-2-enyl-[3-chloro-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetate?

The IUPAC name of ethyl 2-[3-(3-carbamimidoylphenyl)prop-2-enyl-[3-chloro-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetate (CID 73450007) is ethyl 2-[3-(3-carbamimidoylphenyl)prop-2-enyl-[3-chloro-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetate.

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

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

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

The InChIKey is JUYIWQRXHDCGJO-CRAREDPHSA-N. The full InChI is InChI=1S/C27H34ClN5O5S/c1-3-37-26(34)18-39(35,36)33(13-5-7-20-6-4-8-21(16-20)27(30)31)22-9-10-25(24(28)17-22)38-23-11-14-32(15-12-23)19(2)29/h4-10,16-17,23,29H,3,11-15,18H2,1-2H3,(H3,30,31)/b7-5?,29-19+.

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

ethyl 2-[3-(3-carbamimidoylphenyl)prop-2-enyl-[3-chloro-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetate has a molecular weight of 576.12 g/mol, XLogP of 3.88, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-(3-carbamimidoylphenyl)prop-2-enyl-[3-chloro-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetate is sourced from PubChem (CID 73450007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).