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

C25H25F2N4O7PS — CID 70872118

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

[4-[[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]methyl]phenyl]methylphosphonic acid (PubChem CID 70872118) has the molecular formula C25H25F2N4O7PS and a molecular weight of 594.53 g/mol. Its IUPAC name is [4-[[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]methyl]phenyl]methylphosphonic acid.

Molecular Properties

• Compound Name: [4-[[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]methyl]phenyl]methylphosphonic acid
• PubChem CID: 70872118
• Molecular Formula: C25H25F2N4O7PS
• Molecular Weight: 594.53 g/mol
• Exact Mass: 594.11
• IUPAC Name: [4-[[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]methyl]phenyl]methylphosphonic acid
• SMILES: C/C(=C\c1cc(F)c(Oc2ccc(S(=O)(=O)NCc3ccc(CP(=O)(O)O)cc3)cc2)c(F)c1)C(=O)N=C(N)N
• InChI: InChI=1S/C25H25F2N4O7PS/c1-15(24(32)31-25(28)29)10-18-11-21(26)23(22(27)12-18)38-19-6-8-20(9-7-19)40(36,37)30-13-16-2-4-17(5-3-16)14-39(33,34)35/h2-12,30H,13-14H2,1H3,(H2,33,34,35)(H4,28,29,31,32)/b15-10+
• InChIKey: FSQZPIBCHORXKN-XNTDXEJSSA-N
• XLogP: 3.12
• TPSA: 194.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.53
LogP ≤ 5	3.12
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]methyl]phenyl]methylphosphonic acid?

The IUPAC name of [4-[[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]methyl]phenyl]methylphosphonic acid (CID 70872118) is [4-[[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]methyl]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]methyl]phenyl]methylphosphonic acid?

The canonical SMILES for [4-[[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]methyl]phenyl]methylphosphonic acid is C/C(=C\c1cc(F)c(Oc2ccc(S(=O)(=O)NCc3ccc(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]methyl]phenyl]methylphosphonic acid?

The InChIKey is FSQZPIBCHORXKN-XNTDXEJSSA-N. The full InChI is InChI=1S/C25H25F2N4O7PS/c1-15(24(32)31-25(28)29)10-18-11-21(26)23(22(27)12-18)38-19-6-8-20(9-7-19)40(36,37)30-13-16-2-4-17(5-3-16)14-39(33,34)35/h2-12,30H,13-14H2,1H3,(H2,33,34,35)(H4,28,29,31,32)/b15-10+.

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

[4-[[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]methyl]phenyl]methylphosphonic acid has a molecular weight of 594.53 g/mol, XLogP of 3.12, 10 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]methyl]phenyl]methylphosphonic acid is sourced from PubChem (CID 70872118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).