[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate

C22H25N3O10S — CID 3409715

About [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate

[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 3409715) has the molecular formula C22H25N3O10S and a molecular weight of 523.52 g/mol. Its IUPAC name is [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

• Compound Name: [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
• PubChem CID: 3409715
• Molecular Formula: C22H25N3O10S
• Molecular Weight: 523.52 g/mol
• Exact Mass: 523.13
• IUPAC Name: [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
• SMILES: COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)OC(=O)c1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1
• InChI: InChI=1S/C22H25N3O10S/c1-14(21(26)23-17-13-16(25(28)29)5-7-18(17)32-2)35-22(27)15-4-6-19(33-3)20(12-15)36(30,31)24-8-10-34-11-9-24/h4-7,12-14H,8-11H2,1-3H3,(H,23,26)
• InChIKey: KNNYDWFEUQQNSY-UHFFFAOYSA-N
• XLogP: 1.82
• TPSA: 163.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.52
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate?

The IUPAC name of [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate (CID 3409715) is [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate.

What is the SMILES notation for [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate?

The canonical SMILES for [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate is COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)OC(=O)c1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1.

What is the InChIKey of [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate?

The InChIKey is KNNYDWFEUQQNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O10S/c1-14(21(26)23-17-13-16(25(28)29)5-7-18(17)32-2)35-22(27)15-4-6-19(33-3)20(12-15)36(30,31)24-8-10-34-11-9-24/h4-7,12-14H,8-11H2,1-3H3,(H,23,26).

What are the key properties of [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate?

[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 523.52 g/mol, XLogP of 1.82, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 3409715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).