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

C26H25N3O8S — CID 3611026

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

[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate (PubChem CID 3611026) has the molecular formula C26H25N3O8S and a molecular weight of 539.57 g/mol. Its IUPAC name is [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

Molecular Properties

• Compound Name: [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
• PubChem CID: 3611026
• Molecular Formula: C26H25N3O8S
• Molecular Weight: 539.57 g/mol
• Exact Mass: 539.14
• IUPAC Name: [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
• SMILES: COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)CC1c2ccccc2CCN1S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C26H25N3O8S/c1-36-24-15-19(29(32)33)11-12-22(24)27-25(30)17-37-26(31)16-23-21-10-6-5-7-18(21)13-14-28(23)38(34,35)20-8-3-2-4-9-20/h2-12,15,23H,13-14,16-17H2,1H3,(H,27,30)
• InChIKey: OCJUYUPOWXRAQK-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 145.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.57
LogP ≤ 5	3.46
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-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate?

The IUPAC name of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate (CID 3611026) is [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

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

The canonical SMILES for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate is COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)CC1c2ccccc2CCN1S(=O)(=O)c1ccccc1.

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

The InChIKey is OCJUYUPOWXRAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O8S/c1-36-24-15-19(29(32)33)11-12-22(24)27-25(30)17-37-26(31)16-23-21-10-6-5-7-18(21)13-14-28(23)38(34,35)20-8-3-2-4-9-20/h2-12,15,23H,13-14,16-17H2,1H3,(H,27,30).

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

[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate has a molecular weight of 539.57 g/mol, XLogP of 3.46, 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-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate is sourced from PubChem (CID 3611026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).