[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate

C26H24FN3O8S — CID 23937728

About [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate

[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate (PubChem CID 23937728) has the molecular formula C26H24FN3O8S and a molecular weight of 557.56 g/mol. Its IUPAC name is [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

Molecular Properties

• Compound Name: [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
• PubChem CID: 23937728
• Molecular Formula: C26H24FN3O8S
• Molecular Weight: 557.56 g/mol
• Exact Mass: 557.13
• IUPAC Name: [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
• SMILES: COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)CC1c2ccccc2CCN1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C26H24FN3O8S/c1-37-24-14-19(30(33)34)8-11-22(24)28-25(31)16-38-26(32)15-23-21-5-3-2-4-17(21)12-13-29(23)39(35,36)20-9-6-18(27)7-10-20/h2-11,14,23H,12-13,15-16H2,1H3,(H,28,31)
• InChIKey: LJMCGGWZNYOLSL-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 145.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.56
LogP ≤ 5	3.60
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-methoxy-4-nitroanilino)-2-oxoethyl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?

The IUPAC name of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate (CID 23937728) is [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

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

The canonical SMILES for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate is COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)CC1c2ccccc2CCN1S(=O)(=O)c1ccc(F)cc1.

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

The InChIKey is LJMCGGWZNYOLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O8S/c1-37-24-14-19(30(33)34)8-11-22(24)28-25(31)16-38-26(32)15-23-21-5-3-2-4-17(21)12-13-29(23)39(35,36)20-9-6-18(27)7-10-20/h2-11,14,23H,12-13,15-16H2,1H3,(H,28,31).

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

[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate has a molecular weight of 557.56 g/mol, XLogP of 3.60, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate is sourced from PubChem (CID 23937728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).