(E)-3-[4-[4-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide

C33H47F2N5O11S — CID 167041737

About (E)-3-[4-[4-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide

(E)-3-[4-[4-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide (PubChem CID 167041737) has the molecular formula C33H47F2N5O11S and a molecular weight of 759.83 g/mol. Its IUPAC name is (E)-3-[4-[4-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[4-[4-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide
• PubChem CID: 167041737
• Molecular Formula: C33H47F2N5O11S
• Molecular Weight: 759.83 g/mol
• Exact Mass: 759.30
• IUPAC Name: (E)-3-[4-[4-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide
• SMILES: CC(=O)NCCOCCOCCOCCOCCOCCOCCNS(=O)(=O)c1ccc(Oc2c(F)cc(/C=C(\C)C(=O)N=C(N)N)cc2F)cc1
• InChI: InChI=1S/C33H47F2N5O11S/c1-24(32(42)40-33(36)37)21-26-22-29(34)31(30(35)23-26)51-27-3-5-28(6-4-27)52(43,44)39-8-10-46-12-14-48-16-18-50-20-19-49-17-15-47-13-11-45-9-7-38-25(2)41/h3-6,21-23,39H,7-20H2,1-2H3,(H,38,41)(H4,36,37,40,42)/b24-21+
• InChIKey: WHRDHEHPVSIJSD-DARPEHSRSA-N
• XLogP: 1.47
• TPSA: 221.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 27
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.83
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[4-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide?

The IUPAC name of (E)-3-[4-[4-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide (CID 167041737) is (E)-3-[4-[4-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide.

What is the SMILES notation for (E)-3-[4-[4-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide?

The canonical SMILES for (E)-3-[4-[4-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide is CC(=O)NCCOCCOCCOCCOCCOCCOCCNS(=O)(=O)c1ccc(Oc2c(F)cc(/C=C(\C)C(=O)N=C(N)N)cc2F)cc1.

What is the InChIKey of (E)-3-[4-[4-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide?

The InChIKey is WHRDHEHPVSIJSD-DARPEHSRSA-N. The full InChI is InChI=1S/C33H47F2N5O11S/c1-24(32(42)40-33(36)37)21-26-22-29(34)31(30(35)23-26)51-27-3-5-28(6-4-27)52(43,44)39-8-10-46-12-14-48-16-18-50-20-19-49-17-15-47-13-11-45-9-7-38-25(2)41/h3-6,21-23,39H,7-20H2,1-2H3,(H,38,41)(H4,36,37,40,42)/b24-21+.

What are the key properties of (E)-3-[4-[4-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide?

(E)-3-[4-[4-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide has a molecular weight of 759.83 g/mol, XLogP of 1.47, 27 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[4-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide is sourced from PubChem (CID 167041737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).