[4-[(Z)-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate

C26H24FN3O9S — CID 126146284

About [4-[(Z)-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate

[4-[(Z)-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate (PubChem CID 126146284) has the molecular formula C26H24FN3O9S and a molecular weight of 573.56 g/mol. Its IUPAC name is [4-[(Z)-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate.

Molecular Properties

• Compound Name: [4-[(Z)-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
• PubChem CID: 126146284
• Molecular Formula: C26H24FN3O9S
• Molecular Weight: 573.56 g/mol
• Exact Mass: 573.12
• IUPAC Name: [4-[(Z)-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
• SMILES: COC(=O)Oc1ccc(/C=N\NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1OC
• InChI: InChI=1S/C26H24FN3O9S/c1-35-23-13-17(3-9-22(23)39-26(32)36-2)15-28-29-25(31)16-30(19-6-4-18(27)5-7-19)40(33,34)20-8-10-21-24(14-20)38-12-11-37-21/h3-10,13-15H,11-12,16H2,1-2H3,(H,29,31)/b28-15-
• InChIKey: PLVWSSWMQQPDLQ-MBTHVWNTSA-N
• XLogP: 3.10
• TPSA: 142.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.56
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate?

The IUPAC name of [4-[(Z)-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate (CID 126146284) is [4-[(Z)-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate.

What is the SMILES notation for [4-[(Z)-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate?

The canonical SMILES for [4-[(Z)-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate is COC(=O)Oc1ccc(/C=N\NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1OC.

What is the InChIKey of [4-[(Z)-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate?

The InChIKey is PLVWSSWMQQPDLQ-MBTHVWNTSA-N. The full InChI is InChI=1S/C26H24FN3O9S/c1-35-23-13-17(3-9-22(23)39-26(32)36-2)15-28-29-25(31)16-30(19-6-4-18(27)5-7-19)40(33,34)20-8-10-21-24(14-20)38-12-11-37-21/h3-10,13-15H,11-12,16H2,1-2H3,(H,29,31)/b28-15-.

What are the key properties of [4-[(Z)-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate?

[4-[(Z)-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate has a molecular weight of 573.56 g/mol, XLogP of 3.10, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate is sourced from PubChem (CID 126146284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).