(E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethylsulfamoyl]phenoxy]phenyl]-2-methylprop-2-enamide

C26H34F2N4O7S — CID 70906024

About (E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethylsulfamoyl]phenoxy]phenyl]-2-methylprop-2-enamide

(E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethylsulfamoyl]phenoxy]phenyl]-2-methylprop-2-enamide (PubChem CID 70906024) has the molecular formula C26H34F2N4O7S and a molecular weight of 584.64 g/mol. Its IUPAC name is (E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethylsulfamoyl]phenoxy]phenyl]-2-methylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethylsulfamoyl]phenoxy]phenyl]-2-methylprop-2-enamide
• PubChem CID: 70906024
• Molecular Formula: C26H34F2N4O7S
• Molecular Weight: 584.64 g/mol
• Exact Mass: 584.21
• IUPAC Name: (E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethylsulfamoyl]phenoxy]phenyl]-2-methylprop-2-enamide
• SMILES: CCCOCCOCCOCCNS(=O)(=O)c1ccc(Oc2c(F)cc(/C=C(\C)C(=O)N=C(N)N)cc2F)cc1
• InChI: InChI=1S/C26H34F2N4O7S/c1-3-9-36-11-13-38-14-12-37-10-8-31-40(34,35)21-6-4-20(5-7-21)39-24-22(27)16-19(17-23(24)28)15-18(2)25(33)32-26(29)30/h4-7,15-17,31H,3,8-14H2,1-2H3,(H4,29,30,32,33)/b18-15+
• InChIKey: KZBSSPMVDBFAFE-OBGWFSINSA-N
• XLogP: 2.70
• TPSA: 164.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.64
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethylsulfamoyl]phenoxy]phenyl]-2-methylprop-2-enamide?

The IUPAC name of (E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethylsulfamoyl]phenoxy]phenyl]-2-methylprop-2-enamide (CID 70906024) is (E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethylsulfamoyl]phenoxy]phenyl]-2-methylprop-2-enamide.

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

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

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

The InChIKey is KZBSSPMVDBFAFE-OBGWFSINSA-N. The full InChI is InChI=1S/C26H34F2N4O7S/c1-3-9-36-11-13-38-14-12-37-10-8-31-40(34,35)21-6-4-20(5-7-21)39-24-22(27)16-19(17-23(24)28)15-18(2)25(33)32-26(29)30/h4-7,15-17,31H,3,8-14H2,1-2H3,(H4,29,30,32,33)/b18-15+.

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

(E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethylsulfamoyl]phenoxy]phenyl]-2-methylprop-2-enamide has a molecular weight of 584.64 g/mol, XLogP of 2.70, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethylsulfamoyl]phenoxy]phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 70906024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).