[6-[[(2-fluorophenyl)sulfonylamino]methyl]-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-9-yl] 2-fluorobenzenesulfonate

C24H23F2N3O7S2 — CID 118624673

About [6-[[(2-fluorophenyl)sulfonylamino]methyl]-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-9-yl] 2-fluorobenzenesulfonate

[6-[[(2-fluorophenyl)sulfonylamino]methyl]-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-9-yl] 2-fluorobenzenesulfonate (PubChem CID 118624673) has the molecular formula C24H23F2N3O7S2 and a molecular weight of 567.59 g/mol. Its IUPAC name is [6-[[(2-fluorophenyl)sulfonylamino]methyl]-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-9-yl] 2-fluorobenzenesulfonate.

Molecular Properties

• Compound Name: [6-[[(2-fluorophenyl)sulfonylamino]methyl]-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-9-yl] 2-fluorobenzenesulfonate
• PubChem CID: 118624673
• Molecular Formula: C24H23F2N3O7S2
• Molecular Weight: 567.59 g/mol
• Exact Mass: 567.09
• IUPAC Name: [6-[[(2-fluorophenyl)sulfonylamino]methyl]-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-9-yl] 2-fluorobenzenesulfonate
• SMILES: CC(C)N1CCn2c(CNS(=O)(=O)c3ccccc3F)cc(=O)c(OS(=O)(=O)c3ccccc3F)c2C1=O
• InChI: InChI=1S/C24H23F2N3O7S2/c1-15(2)28-11-12-29-16(14-27-37(32,33)20-9-5-3-7-17(20)25)13-19(30)23(22(29)24(28)31)36-38(34,35)21-10-6-4-8-18(21)26/h3-10,13,15,27H,11-12,14H2,1-2H3
• InChIKey: XZRUQLKOJKZQRE-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 131.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.59
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[[(2-fluorophenyl)sulfonylamino]methyl]-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-9-yl] 2-fluorobenzenesulfonate?

The IUPAC name of [6-[[(2-fluorophenyl)sulfonylamino]methyl]-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-9-yl] 2-fluorobenzenesulfonate (CID 118624673) is [6-[[(2-fluorophenyl)sulfonylamino]methyl]-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-9-yl] 2-fluorobenzenesulfonate.

What is the SMILES notation for [6-[[(2-fluorophenyl)sulfonylamino]methyl]-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-9-yl] 2-fluorobenzenesulfonate?

The canonical SMILES for [6-[[(2-fluorophenyl)sulfonylamino]methyl]-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-9-yl] 2-fluorobenzenesulfonate is CC(C)N1CCn2c(CNS(=O)(=O)c3ccccc3F)cc(=O)c(OS(=O)(=O)c3ccccc3F)c2C1=O.

What is the InChIKey of [6-[[(2-fluorophenyl)sulfonylamino]methyl]-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-9-yl] 2-fluorobenzenesulfonate?

The InChIKey is XZRUQLKOJKZQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N3O7S2/c1-15(2)28-11-12-29-16(14-27-37(32,33)20-9-5-3-7-17(20)25)13-19(30)23(22(29)24(28)31)36-38(34,35)21-10-6-4-8-18(21)26/h3-10,13,15,27H,11-12,14H2,1-2H3.

What are the key properties of [6-[[(2-fluorophenyl)sulfonylamino]methyl]-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-9-yl] 2-fluorobenzenesulfonate?

[6-[[(2-fluorophenyl)sulfonylamino]methyl]-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-9-yl] 2-fluorobenzenesulfonate has a molecular weight of 567.59 g/mol, XLogP of 2.24, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[(2-fluorophenyl)sulfonylamino]methyl]-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-9-yl] 2-fluorobenzenesulfonate is sourced from PubChem (CID 118624673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).