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

C25H22FN3O7S — CID 2416649

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

[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate (PubChem CID 2416649) has the molecular formula C25H22FN3O7S and a molecular weight of 527.53 g/mol. Its IUPAC name is [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

Molecular Properties

• Compound Name: [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
• PubChem CID: 2416649
• Molecular Formula: C25H22FN3O7S
• Molecular Weight: 527.53 g/mol
• Exact Mass: 527.12
• IUPAC Name: [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
• SMILES: O=C(COC(=O)C[C@H]1c2ccccc2CCN1S(=O)(=O)c1ccccc1)Nc1cc([N+](=O)[O-])ccc1F
• InChI: InChI=1S/C25H22FN3O7S/c26-21-11-10-18(29(32)33)14-22(21)27-24(30)16-36-25(31)15-23-20-9-5-4-6-17(20)12-13-28(23)37(34,35)19-7-2-1-3-8-19/h1-11,14,23H,12-13,15-16H2,(H,27,30)/t23-/m0/s1
• InChIKey: QKCCLVFKJIRVQF-QHCPKHFHSA-N
• XLogP: 3.59
• TPSA: 135.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.53
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate?

The IUPAC name of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate (CID 2416649) is [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

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

The canonical SMILES for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate is O=C(COC(=O)C[C@H]1c2ccccc2CCN1S(=O)(=O)c1ccccc1)Nc1cc([N+](=O)[O-])ccc1F.

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

The InChIKey is QKCCLVFKJIRVQF-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H22FN3O7S/c26-21-11-10-18(29(32)33)14-22(21)27-24(30)16-36-25(31)15-23-20-9-5-4-6-17(20)12-13-28(23)37(34,35)19-7-2-1-3-8-19/h1-11,14,23H,12-13,15-16H2,(H,27,30)/t23-/m0/s1.

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

[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate has a molecular weight of 527.53 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate is sourced from PubChem (CID 2416649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).