[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-[2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate

C27H25FN4O8S — CID 23996628

About [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-[2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate

[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-[2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate (PubChem CID 23996628) has the molecular formula C27H25FN4O8S and a molecular weight of 584.58 g/mol. Its IUPAC name is [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-[2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

Molecular Properties

• Compound Name: [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-[2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
• PubChem CID: 23996628
• Molecular Formula: C27H25FN4O8S
• Molecular Weight: 584.58 g/mol
• Exact Mass: 584.14
• IUPAC Name: [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-[2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
• SMILES: CC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2CC(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2F)cc1
• InChI: InChI=1S/C27H25FN4O8S/c1-17(33)29-19-6-9-21(10-7-19)41(38,39)31-13-12-18-4-2-3-5-22(18)25(31)15-27(35)40-16-26(34)30-24-14-20(32(36)37)8-11-23(24)28/h2-11,14,25H,12-13,15-16H2,1H3,(H,29,33)(H,30,34)
• InChIKey: QGINFTKLFVJPMK-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 165.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.58
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
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-fluoro-5-nitroanilino)-2-oxoethyl] 2-[2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?

The IUPAC name of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-[2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate (CID 23996628) is [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-[2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

What is the SMILES notation for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-[2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?

The canonical SMILES for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-[2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate is CC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2CC(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2F)cc1.

What is the InChIKey of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-[2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?

The InChIKey is QGINFTKLFVJPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O8S/c1-17(33)29-19-6-9-21(10-7-19)41(38,39)31-13-12-18-4-2-3-5-22(18)25(31)15-27(35)40-16-26(34)30-24-14-20(32(36)37)8-11-23(24)28/h2-11,14,25H,12-13,15-16H2,1H3,(H,29,33)(H,30,34).

What are the key properties of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-[2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?

[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-[2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate has a molecular weight of 584.58 g/mol, XLogP of 3.55, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-[2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate is sourced from PubChem (CID 23996628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).