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

C33H47F2N3O10S — CID 160657816

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

(E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-[3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propylsulfonyl]phenoxy]phenyl]-2-methylprop-2-enamide (PubChem CID 160657816) has the molecular formula C33H47F2N3O10S and a molecular weight of 715.81 g/mol. Its IUPAC name is (E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-[3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propylsulfonyl]phenoxy]phenyl]-2-methylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-[3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propylsulfonyl]phenoxy]phenyl]-2-methylprop-2-enamide
• PubChem CID: 160657816
• Molecular Formula: C33H47F2N3O10S
• Molecular Weight: 715.81 g/mol
• Exact Mass: 715.30
• IUPAC Name: (E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-[3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propylsulfonyl]phenoxy]phenyl]-2-methylprop-2-enamide
• SMILES: CCCOCCOCCOCCOCCOCCOCCCS(=O)(=O)c1ccc(Oc2c(F)cc(/C=C(\C)C(=O)N=C(N)N)cc2F)cc1
• InChI: InChI=1S/C33H47F2N3O10S/c1-3-9-42-11-13-44-15-17-46-19-20-47-18-16-45-14-12-43-10-4-21-49(40,41)28-7-5-27(6-8-28)48-31-29(34)23-26(24-30(31)35)22-25(2)32(39)38-33(36)37/h5-8,22-24H,3-4,9-21H2,1-2H3,(H4,36,37,38,39)/b25-22+
• InChIKey: MPQRZHSIVPRLOA-YYDJUVGSSA-N
• XLogP: 3.63
• TPSA: 180.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 26
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	715.81
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propylsulfonyl]phenoxy]phenyl]-2-methylprop-2-enamide?

The IUPAC name of (E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-[3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propylsulfonyl]phenoxy]phenyl]-2-methylprop-2-enamide (CID 160657816) is (E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-[3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propylsulfonyl]phenoxy]phenyl]-2-methylprop-2-enamide.

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

The canonical SMILES for (E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-[3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propylsulfonyl]phenoxy]phenyl]-2-methylprop-2-enamide is CCCOCCOCCOCCOCCOCCOCCCS(=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-[3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propylsulfonyl]phenoxy]phenyl]-2-methylprop-2-enamide?

The InChIKey is MPQRZHSIVPRLOA-YYDJUVGSSA-N. The full InChI is InChI=1S/C33H47F2N3O10S/c1-3-9-42-11-13-44-15-17-46-19-20-47-18-16-45-14-12-43-10-4-21-49(40,41)28-7-5-27(6-8-28)48-31-29(34)23-26(24-30(31)35)22-25(2)32(39)38-33(36)37/h5-8,22-24H,3-4,9-21H2,1-2H3,(H4,36,37,38,39)/b25-22+.

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

(E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-[3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propylsulfonyl]phenoxy]phenyl]-2-methylprop-2-enamide has a molecular weight of 715.81 g/mol, XLogP of 3.63, 26 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-[3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propylsulfonyl]phenoxy]phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 160657816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).