(E)-N-(diaminomethylidene)-3-[4-[4-[2-[2-[4-[1-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]-2-methylpropan-2-yl]oxy-2-methylbutan-2-yl]oxyethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enamide

C47H56F4N8O11S2 — CID 123857433

About (E)-N-(diaminomethylidene)-3-[4-[4-[2-[2-[4-[1-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]-2-methylpropan-2-yl]oxy-2-methylbutan-2-yl]oxyethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enamide

(E)-N-(diaminomethylidene)-3-[4-[4-[2-[2-[4-[1-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]-2-methylpropan-2-yl]oxy-2-methylbutan-2-yl]oxyethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enamide (PubChem CID 123857433) has the molecular formula C47H56F4N8O11S2 and a molecular weight of 1049.14 g/mol. Its IUPAC name is (E)-N-(diaminomethylidene)-3-[4-[4-[2-[2-[4-[1-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]-2-methylpropan-2-yl]oxy-2-methylbutan-2-yl]oxyethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(diaminomethylidene)-3-[4-[4-[2-[2-[4-[1-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]-2-methylpropan-2-yl]oxy-2-methylbutan-2-yl]oxyethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enamide
• PubChem CID: 123857433
• Molecular Formula: C47H56F4N8O11S2
• Molecular Weight: 1049.14 g/mol
• Exact Mass: 1048.34
• IUPAC Name: (E)-N-(diaminomethylidene)-3-[4-[4-[2-[2-[4-[1-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]-2-methylpropan-2-yl]oxy-2-methylbutan-2-yl]oxyethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enamide
• SMILES: C/C(=C\c1cc(F)c(Oc2ccc(S(=O)(=O)NCCOCCOC(C)(C)CCOC(C)(C)CNS(=O)(=O)c3ccc(Oc4c(F)cc(/C=C(\C)C(=O)N=C(N)N)cc4F)cc3)cc2)c(F)c1)C(=O)N=C(N)N
• InChI: InChI=1S/C47H56F4N8O11S2/c1-28(42(60)58-44(52)53)21-30-23-36(48)40(37(49)24-30)69-32-7-11-34(12-8-32)71(62,63)56-16-18-66-19-20-68-46(3,4)15-17-67-47(5,6)27-57-72(64,65)35-13-9-33(10-14-35)70-41-38(50)25-31(26-39(41)51)22-29(2)43(61)59-45(54)55/h7-14,21-26,56-57H,15-20,27H2,1-6H3,(H4,52,53,58,60)(H4,54,55,59,61)/b28-21+,29-22+
• InChIKey: YRRUSAIPDGLSSB-XXGIQBRXSA-N
• XLogP: 5.49
• TPSA: 301.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1049.14
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	6
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)-N-(diaminomethylidene)-3-[4-[4-[2-[2-[4-[1-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]-2-methylpropan-2-yl]oxy-2-methylbutan-2-yl]oxyethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enamide?

The IUPAC name of (E)-N-(diaminomethylidene)-3-[4-[4-[2-[2-[4-[1-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]-2-methylpropan-2-yl]oxy-2-methylbutan-2-yl]oxyethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enamide (CID 123857433) is (E)-N-(diaminomethylidene)-3-[4-[4-[2-[2-[4-[1-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]-2-methylpropan-2-yl]oxy-2-methylbutan-2-yl]oxyethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enamide.

What is the SMILES notation for (E)-N-(diaminomethylidene)-3-[4-[4-[2-[2-[4-[1-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]-2-methylpropan-2-yl]oxy-2-methylbutan-2-yl]oxyethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enamide?

The canonical SMILES for (E)-N-(diaminomethylidene)-3-[4-[4-[2-[2-[4-[1-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]-2-methylpropan-2-yl]oxy-2-methylbutan-2-yl]oxyethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enamide is C/C(=C\c1cc(F)c(Oc2ccc(S(=O)(=O)NCCOCCOC(C)(C)CCOC(C)(C)CNS(=O)(=O)c3ccc(Oc4c(F)cc(/C=C(\C)C(=O)N=C(N)N)cc4F)cc3)cc2)c(F)c1)C(=O)N=C(N)N.

What is the InChIKey of (E)-N-(diaminomethylidene)-3-[4-[4-[2-[2-[4-[1-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]-2-methylpropan-2-yl]oxy-2-methylbutan-2-yl]oxyethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enamide?

The InChIKey is YRRUSAIPDGLSSB-XXGIQBRXSA-N. The full InChI is InChI=1S/C47H56F4N8O11S2/c1-28(42(60)58-44(52)53)21-30-23-36(48)40(37(49)24-30)69-32-7-11-34(12-8-32)71(62,63)56-16-18-66-19-20-68-46(3,4)15-17-67-47(5,6)27-57-72(64,65)35-13-9-33(10-14-35)70-41-38(50)25-31(26-39(41)51)22-29(2)43(61)59-45(54)55/h7-14,21-26,56-57H,15-20,27H2,1-6H3,(H4,52,53,58,60)(H4,54,55,59,61)/b28-21+,29-22+.

What are the key properties of (E)-N-(diaminomethylidene)-3-[4-[4-[2-[2-[4-[1-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]-2-methylpropan-2-yl]oxy-2-methylbutan-2-yl]oxyethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enamide?

(E)-N-(diaminomethylidene)-3-[4-[4-[2-[2-[4-[1-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]-2-methylpropan-2-yl]oxy-2-methylbutan-2-yl]oxyethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enamide has a molecular weight of 1049.14 g/mol, XLogP of 5.49, 25 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(diaminomethylidene)-3-[4-[4-[2-[2-[4-[1-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]-2-methylpropan-2-yl]oxy-2-methylbutan-2-yl]oxyethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 123857433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).