ethyl 1-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-3-carboxylate

C26H30N2O5S — CID 22498426

About ethyl 1-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-3-carboxylate

ethyl 1-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-3-carboxylate (PubChem CID 22498426) has the molecular formula C26H30N2O5S and a molecular weight of 482.60 g/mol. Its IUPAC name is ethyl 1-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-3-carboxylate
• PubChem CID: 22498426
• Molecular Formula: C26H30N2O5S
• Molecular Weight: 482.60 g/mol
• Exact Mass: 482.19
• IUPAC Name: ethyl 1-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-3-carboxylate
• SMILES: C=C(C(=O)N1CCCC(C(=O)OCC)C1)c1ccc(Sc2ccccc2C(C)C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C26H30N2O5S/c1-5-33-26(30)20-9-8-14-27(16-20)25(29)18(4)19-12-13-24(22(15-19)28(31)32)34-23-11-7-6-10-21(23)17(2)3/h6-7,10-13,15,17,20H,4-5,8-9,14,16H2,1-3H3
• InChIKey: UFDKTZNPUYDECS-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 89.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.60
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 ethyl 1-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-3-carboxylate?

The IUPAC name of ethyl 1-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-3-carboxylate (CID 22498426) is ethyl 1-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-3-carboxylate.

What is the SMILES notation for ethyl 1-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-3-carboxylate?

The canonical SMILES for ethyl 1-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-3-carboxylate is C=C(C(=O)N1CCCC(C(=O)OCC)C1)c1ccc(Sc2ccccc2C(C)C)c([N+](=O)[O-])c1.

What is the InChIKey of ethyl 1-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-3-carboxylate?

The InChIKey is UFDKTZNPUYDECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O5S/c1-5-33-26(30)20-9-8-14-27(16-20)25(29)18(4)19-12-13-24(22(15-19)28(31)32)34-23-11-7-6-10-21(23)17(2)3/h6-7,10-13,15,17,20H,4-5,8-9,14,16H2,1-3H3.

What are the key properties of ethyl 1-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-3-carboxylate?

ethyl 1-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-3-carboxylate has a molecular weight of 482.60 g/mol, XLogP of 5.68, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-3-carboxylate is sourced from PubChem (CID 22498426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).