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

C21H20F2N4O8S — CID 67456225

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

2-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]butanedioic acid (PubChem CID 67456225) has the molecular formula C21H20F2N4O8S and a molecular weight of 526.47 g/mol. Its IUPAC name is 2-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]butanedioic acid
• PubChem CID: 67456225
• Molecular Formula: C21H20F2N4O8S
• Molecular Weight: 526.47 g/mol
• Exact Mass: 526.10
• IUPAC Name: 2-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]butanedioic acid
• SMILES: C/C(=C\c1cc(F)c(Oc2ccc(S(=O)(=O)NC(CC(=O)O)C(=O)O)cc2)c(F)c1)C(=O)N=C(N)N
• InChI: InChI=1S/C21H20F2N4O8S/c1-10(19(30)26-21(24)25)6-11-7-14(22)18(15(23)8-11)35-12-2-4-13(5-3-12)36(33,34)27-16(20(31)32)9-17(28)29/h2-8,16,27H,9H2,1H3,(H,28,29)(H,31,32)(H4,24,25,26,30)/b10-6+
• InChIKey: OBQYONNQTNKCIX-UXBLZVDNSA-N
• XLogP: 1.17
• TPSA: 211.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.47
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]butanedioic acid (CID 67456225) is 2-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]butanedioic acid.

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

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

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

The InChIKey is OBQYONNQTNKCIX-UXBLZVDNSA-N. The full InChI is InChI=1S/C21H20F2N4O8S/c1-10(19(30)26-21(24)25)6-11-7-14(22)18(15(23)8-11)35-12-2-4-13(5-3-12)36(33,34)27-16(20(31)32)9-17(28)29/h2-8,16,27H,9H2,1H3,(H,28,29)(H,31,32)(H4,24,25,26,30)/b10-6+.

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

2-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]butanedioic acid has a molecular weight of 526.47 g/mol, XLogP of 1.17, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]butanedioic acid is sourced from PubChem (CID 67456225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).