ethyl 2-[3-(3-carbamimidoylphenyl)prop-2-enyl-(3-carbamoyl-5-chloro-4-piperidin-4-yloxyphenyl)sulfamoyl]acetate

C26H32ClN5O6S — CID 73450136

About ethyl 2-[3-(3-carbamimidoylphenyl)prop-2-enyl-(3-carbamoyl-5-chloro-4-piperidin-4-yloxyphenyl)sulfamoyl]acetate

ethyl 2-[3-(3-carbamimidoylphenyl)prop-2-enyl-(3-carbamoyl-5-chloro-4-piperidin-4-yloxyphenyl)sulfamoyl]acetate (PubChem CID 73450136) has the molecular formula C26H32ClN5O6S and a molecular weight of 578.09 g/mol. Its IUPAC name is ethyl 2-[3-(3-carbamimidoylphenyl)prop-2-enyl-(3-carbamoyl-5-chloro-4-piperidin-4-yloxyphenyl)sulfamoyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[3-(3-carbamimidoylphenyl)prop-2-enyl-(3-carbamoyl-5-chloro-4-piperidin-4-yloxyphenyl)sulfamoyl]acetate
• PubChem CID: 73450136
• Molecular Formula: C26H32ClN5O6S
• Molecular Weight: 578.09 g/mol
• Exact Mass: 577.18
• IUPAC Name: ethyl 2-[3-(3-carbamimidoylphenyl)prop-2-enyl-(3-carbamoyl-5-chloro-4-piperidin-4-yloxyphenyl)sulfamoyl]acetate
• SMILES: [H]/N=C(\N)c1cccc(C=CCN(c2cc(Cl)c(OC3CCNCC3)c(C(N)=O)c2)S(=O)(=O)CC(=O)OCC)c1
• InChI: InChI=1S/C26H32ClN5O6S/c1-2-37-23(33)16-39(35,36)32(12-4-6-17-5-3-7-18(13-17)25(28)29)19-14-21(26(30)34)24(22(27)15-19)38-20-8-10-31-11-9-20/h3-7,13-15,20,31H,2,8-12,16H2,1H3,(H3,28,29)(H2,30,34)
• InChIKey: VVBRHQCSIXHAFI-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 177.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.09
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	4
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-[3-(3-carbamimidoylphenyl)prop-2-enyl-(3-carbamoyl-5-chloro-4-piperidin-4-yloxyphenyl)sulfamoyl]acetate?

The IUPAC name of ethyl 2-[3-(3-carbamimidoylphenyl)prop-2-enyl-(3-carbamoyl-5-chloro-4-piperidin-4-yloxyphenyl)sulfamoyl]acetate (CID 73450136) is ethyl 2-[3-(3-carbamimidoylphenyl)prop-2-enyl-(3-carbamoyl-5-chloro-4-piperidin-4-yloxyphenyl)sulfamoyl]acetate.

What is the SMILES notation for ethyl 2-[3-(3-carbamimidoylphenyl)prop-2-enyl-(3-carbamoyl-5-chloro-4-piperidin-4-yloxyphenyl)sulfamoyl]acetate?

The canonical SMILES for ethyl 2-[3-(3-carbamimidoylphenyl)prop-2-enyl-(3-carbamoyl-5-chloro-4-piperidin-4-yloxyphenyl)sulfamoyl]acetate is [H]/N=C(\N)c1cccc(C=CCN(c2cc(Cl)c(OC3CCNCC3)c(C(N)=O)c2)S(=O)(=O)CC(=O)OCC)c1.

What is the InChIKey of ethyl 2-[3-(3-carbamimidoylphenyl)prop-2-enyl-(3-carbamoyl-5-chloro-4-piperidin-4-yloxyphenyl)sulfamoyl]acetate?

The InChIKey is VVBRHQCSIXHAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN5O6S/c1-2-37-23(33)16-39(35,36)32(12-4-6-17-5-3-7-18(13-17)25(28)29)19-14-21(26(30)34)24(22(27)15-19)38-20-8-10-31-11-9-20/h3-7,13-15,20,31H,2,8-12,16H2,1H3,(H3,28,29)(H2,30,34).

What are the key properties of ethyl 2-[3-(3-carbamimidoylphenyl)prop-2-enyl-(3-carbamoyl-5-chloro-4-piperidin-4-yloxyphenyl)sulfamoyl]acetate?

ethyl 2-[3-(3-carbamimidoylphenyl)prop-2-enyl-(3-carbamoyl-5-chloro-4-piperidin-4-yloxyphenyl)sulfamoyl]acetate has a molecular weight of 578.09 g/mol, XLogP of 2.27, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-(3-carbamimidoylphenyl)prop-2-enyl-(3-carbamoyl-5-chloro-4-piperidin-4-yloxyphenyl)sulfamoyl]acetate is sourced from PubChem (CID 73450136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).