[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate

C22H24ClN3O8S — CID 3566392

About [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate

[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate (PubChem CID 3566392) has the molecular formula C22H24ClN3O8S and a molecular weight of 525.97 g/mol. Its IUPAC name is [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

• Compound Name: [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
• PubChem CID: 3566392
• Molecular Formula: C22H24ClN3O8S
• Molecular Weight: 525.97 g/mol
• Exact Mass: 525.10
• IUPAC Name: [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
• SMILES: COc1cc(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c(C)cc1[N+](=O)[O-]
• InChI: InChI=1S/C22H24ClN3O8S/c1-14-10-19(26(29)30)20(33-2)12-18(14)24-21(27)13-34-22(28)16-11-15(6-7-17(16)23)35(31,32)25-8-4-3-5-9-25/h6-7,10-12H,3-5,8-9,13H2,1-2H3,(H,24,27)
• InChIKey: NWTSANXRJJFFQZ-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 145.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.97
LogP ≤ 5	3.54
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-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate?

The IUPAC name of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate (CID 3566392) is [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate.

What is the SMILES notation for [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate?

The canonical SMILES for [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate is COc1cc(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c(C)cc1[N+](=O)[O-].

What is the InChIKey of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate?

The InChIKey is NWTSANXRJJFFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O8S/c1-14-10-19(26(29)30)20(33-2)12-18(14)24-21(27)13-34-22(28)16-11-15(6-7-17(16)23)35(31,32)25-8-4-3-5-9-25/h6-7,10-12H,3-5,8-9,13H2,1-2H3,(H,24,27).

What are the key properties of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate?

[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate has a molecular weight of 525.97 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 3566392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).