[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate

C27H28ClN3O5S — CID 2412940

About [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate

[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate (PubChem CID 2412940) has the molecular formula C27H28ClN3O5S and a molecular weight of 542.06 g/mol. Its IUPAC name is [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
• PubChem CID: 2412940
• Molecular Formula: C27H28ClN3O5S
• Molecular Weight: 542.06 g/mol
• Exact Mass: 541.14
• IUPAC Name: [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
• SMILES: Cc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)OCC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1
• InChI: InChI=1S/C27H28ClN3O5S/c1-20-24(27(28)31(29-20)18-21-8-4-2-5-9-21)14-15-26(33)36-19-25(32)22-10-12-23(13-11-22)37(34,35)30-16-6-3-7-17-30/h2,4-5,8-15H,3,6-7,16-19H2,1H3/b15-14+
• InChIKey: MCHWFUQGTDVYIQ-CCEZHUSRSA-N
• XLogP: 4.51
• TPSA: 98.57 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.06
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate?

The IUPAC name of [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate (CID 2412940) is [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate.

What is the SMILES notation for [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate?

The canonical SMILES for [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate is Cc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)OCC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1.

What is the InChIKey of [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate?

The InChIKey is MCHWFUQGTDVYIQ-CCEZHUSRSA-N. The full InChI is InChI=1S/C27H28ClN3O5S/c1-20-24(27(28)31(29-20)18-21-8-4-2-5-9-21)14-15-26(33)36-19-25(32)22-10-12-23(13-11-22)37(34,35)30-16-6-3-7-17-30/h2,4-5,8-15H,3,6-7,16-19H2,1H3/b15-14+.

What are the key properties of [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate?

[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate has a molecular weight of 542.06 g/mol, XLogP of 4.51, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 2412940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).