ethyl 1-[3-[(4-bromophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-3-carboxylate

C24H23BrN2O6S — CID 3488168

About ethyl 1-[3-[(4-bromophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-3-carboxylate

ethyl 1-[3-[(4-bromophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-3-carboxylate (PubChem CID 3488168) has the molecular formula C24H23BrN2O6S and a molecular weight of 547.43 g/mol. Its IUPAC name is ethyl 1-[3-[(4-bromophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[3-[(4-bromophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-3-carboxylate
• PubChem CID: 3488168
• Molecular Formula: C24H23BrN2O6S
• Molecular Weight: 547.43 g/mol
• Exact Mass: 546.05
• IUPAC Name: ethyl 1-[3-[(4-bromophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-3-carboxylate
• SMILES: CCOC(=O)C1CCCN(C2=C(NS(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)C1
• InChI: InChI=1S/C24H23BrN2O6S/c1-2-33-24(30)15-6-5-13-27(14-15)21-20(22(28)18-7-3-4-8-19(18)23(21)29)26-34(31,32)17-11-9-16(25)10-12-17/h3-4,7-12,15,26H,2,5-6,13-14H2,1H3
• InChIKey: FORQBKKGQBHPBA-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 109.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.43
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[(4-bromophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-3-carboxylate?

The IUPAC name of ethyl 1-[3-[(4-bromophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-3-carboxylate (CID 3488168) is ethyl 1-[3-[(4-bromophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-3-carboxylate.

What is the SMILES notation for ethyl 1-[3-[(4-bromophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-3-carboxylate?

The canonical SMILES for ethyl 1-[3-[(4-bromophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C2=C(NS(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)C1.

What is the InChIKey of ethyl 1-[3-[(4-bromophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-3-carboxylate?

The InChIKey is FORQBKKGQBHPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN2O6S/c1-2-33-24(30)15-6-5-13-27(14-15)21-20(22(28)18-7-3-4-8-19(18)23(21)29)26-34(31,32)17-11-9-16(25)10-12-17/h3-4,7-12,15,26H,2,5-6,13-14H2,1H3.

What are the key properties of ethyl 1-[3-[(4-bromophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-3-carboxylate?

ethyl 1-[3-[(4-bromophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-3-carboxylate has a molecular weight of 547.43 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[3-[(4-bromophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-3-carboxylate is sourced from PubChem (CID 3488168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).