[4-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]phenyl]methylphosphonic acid

C24H23F2N4O7PS — CID 67455601

About [4-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]phenyl]methylphosphonic acid

[4-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]phenyl]methylphosphonic acid (PubChem CID 67455601) has the molecular formula C24H23F2N4O7PS and a molecular weight of 580.51 g/mol. Its IUPAC name is [4-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]phenyl]methylphosphonic acid.

Molecular Properties

• Compound Name: [4-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]phenyl]methylphosphonic acid
• PubChem CID: 67455601
• Molecular Formula: C24H23F2N4O7PS
• Molecular Weight: 580.51 g/mol
• Exact Mass: 580.10
• IUPAC Name: [4-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]phenyl]methylphosphonic acid
• SMILES: C/C(=C\c1cc(F)c(Oc2ccc(S(=O)(=O)Nc3ccc(CP(=O)(O)O)cc3)cc2)c(F)c1)C(=O)N=C(N)N
• InChI: InChI=1S/C24H23F2N4O7PS/c1-14(23(31)29-24(27)28)10-16-11-20(25)22(21(26)12-16)37-18-6-8-19(9-7-18)39(35,36)30-17-4-2-15(3-5-17)13-38(32,33)34/h2-12,30H,13H2,1H3,(H2,32,33,34)(H4,27,28,29,31)/b14-10+
• InChIKey: XCEOHOCTKANEGV-GXDHUFHOSA-N
• XLogP: 3.44
• TPSA: 194.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.51
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]phenyl]methylphosphonic acid?

The IUPAC name of [4-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]phenyl]methylphosphonic acid (CID 67455601) is [4-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]phenyl]methylphosphonic acid.

What is the SMILES notation for [4-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]phenyl]methylphosphonic acid?

The canonical SMILES for [4-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]phenyl]methylphosphonic acid is C/C(=C\c1cc(F)c(Oc2ccc(S(=O)(=O)Nc3ccc(CP(=O)(O)O)cc3)cc2)c(F)c1)C(=O)N=C(N)N.

What is the InChIKey of [4-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]phenyl]methylphosphonic acid?

The InChIKey is XCEOHOCTKANEGV-GXDHUFHOSA-N. The full InChI is InChI=1S/C24H23F2N4O7PS/c1-14(23(31)29-24(27)28)10-16-11-20(25)22(21(26)12-16)37-18-6-8-19(9-7-18)39(35,36)30-17-4-2-15(3-5-17)13-38(32,33)34/h2-12,30H,13H2,1H3,(H2,32,33,34)(H4,27,28,29,31)/b14-10+.

What are the key properties of [4-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]phenyl]methylphosphonic acid?

[4-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]phenyl]methylphosphonic acid has a molecular weight of 580.51 g/mol, XLogP of 3.44, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]phenyl]methylphosphonic acid is sourced from PubChem (CID 67455601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).