[2-(2-nitroanilino)-2-oxoethyl] 2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetate

C23H20FN3O8S — CID 4830706

About [2-(2-nitroanilino)-2-oxoethyl] 2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetate

[2-(2-nitroanilino)-2-oxoethyl] 2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetate (PubChem CID 4830706) has the molecular formula C23H20FN3O8S and a molecular weight of 517.49 g/mol. Its IUPAC name is [2-(2-nitroanilino)-2-oxoethyl] 2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetate.

Molecular Properties

• Compound Name: [2-(2-nitroanilino)-2-oxoethyl] 2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetate
• PubChem CID: 4830706
• Molecular Formula: C23H20FN3O8S
• Molecular Weight: 517.49 g/mol
• Exact Mass: 517.10
• IUPAC Name: [2-(2-nitroanilino)-2-oxoethyl] 2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetate
• SMILES: CN(c1ccc(OCC(=O)OCC(=O)Nc2ccccc2[N+](=O)[O-])cc1)S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C23H20FN3O8S/c1-26(36(32,33)19-12-6-16(24)7-13-19)17-8-10-18(11-9-17)34-15-23(29)35-14-22(28)25-20-4-2-3-5-21(20)27(30)31/h2-13H,14-15H2,1H3,(H,25,28)
• InChIKey: XHRVPUKUXBULGG-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 145.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.49
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetate?

The IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetate (CID 4830706) is [2-(2-nitroanilino)-2-oxoethyl] 2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetate.

What is the SMILES notation for [2-(2-nitroanilino)-2-oxoethyl] 2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetate?

The canonical SMILES for [2-(2-nitroanilino)-2-oxoethyl] 2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetate is CN(c1ccc(OCC(=O)OCC(=O)Nc2ccccc2[N+](=O)[O-])cc1)S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of [2-(2-nitroanilino)-2-oxoethyl] 2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetate?

The InChIKey is XHRVPUKUXBULGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O8S/c1-26(36(32,33)19-12-6-16(24)7-13-19)17-8-10-18(11-9-17)34-15-23(29)35-14-22(28)25-20-4-2-3-5-21(20)27(30)31/h2-13H,14-15H2,1H3,(H,25,28).

What are the key properties of [2-(2-nitroanilino)-2-oxoethyl] 2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetate?

[2-(2-nitroanilino)-2-oxoethyl] 2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetate has a molecular weight of 517.49 g/mol, XLogP of 3.12, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-nitroanilino)-2-oxoethyl] 2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetate is sourced from PubChem (CID 4830706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).