[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate

C24H19Cl2N3O7S — CID 2485739

About [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate

[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate (PubChem CID 2485739) has the molecular formula C24H19Cl2N3O7S and a molecular weight of 564.40 g/mol. Its IUPAC name is [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate.

Molecular Properties

• Compound Name: [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
• PubChem CID: 2485739
• Molecular Formula: C24H19Cl2N3O7S
• Molecular Weight: 564.40 g/mol
• Exact Mass: 563.03
• IUPAC Name: [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
• SMILES: O=C(COC(=O)c1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1Cl)Nc1cc([N+](=O)[O-])ccc1Cl
• InChI: InChI=1S/C24H19Cl2N3O7S/c25-19-10-8-17(37(34,35)28-11-3-5-15-4-1-2-6-22(15)28)13-18(19)24(31)36-14-23(30)27-21-12-16(29(32)33)7-9-20(21)26/h1-2,4,6-10,12-13H,3,5,11,14H2,(H,27,30)
• InChIKey: RGCZWDUPMQIUEB-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 135.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.40
LogP ≤ 5	4.84
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-chloro-5-nitroanilino)-2-oxoethyl] 2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?

The IUPAC name of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate (CID 2485739) is [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate.

What is the SMILES notation for [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?

The canonical SMILES for [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate is O=C(COC(=O)c1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1Cl)Nc1cc([N+](=O)[O-])ccc1Cl.

What is the InChIKey of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?

The InChIKey is RGCZWDUPMQIUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2N3O7S/c25-19-10-8-17(37(34,35)28-11-3-5-15-4-1-2-6-22(15)28)13-18(19)24(31)36-14-23(30)27-21-12-16(29(32)33)7-9-20(21)26/h1-2,4,6-10,12-13H,3,5,11,14H2,(H,27,30).

What are the key properties of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?

[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate has a molecular weight of 564.40 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate is sourced from PubChem (CID 2485739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).