[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl] 2-(1,3-dihydro-2-benzofuran-5-ylsulfonylamino)acetate

C25H29N3O6S — CID 167908932

About [2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl] 2-(1,3-dihydro-2-benzofuran-5-ylsulfonylamino)acetate

[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl] 2-(1,3-dihydro-2-benzofuran-5-ylsulfonylamino)acetate (PubChem CID 167908932) has the molecular formula C25H29N3O6S and a molecular weight of 499.59 g/mol. Its IUPAC name is [2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl] 2-(1,3-dihydro-2-benzofuran-5-ylsulfonylamino)acetate.

Molecular Properties

• Compound Name: [2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl] 2-(1,3-dihydro-2-benzofuran-5-ylsulfonylamino)acetate
• PubChem CID: 167908932
• Molecular Formula: C25H29N3O6S
• Molecular Weight: 499.59 g/mol
• Exact Mass: 499.18
• IUPAC Name: [2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl] 2-(1,3-dihydro-2-benzofuran-5-ylsulfonylamino)acetate
• SMILES: O=C(CNS(=O)(=O)c1ccc2c(c1)COC2)OCC(=O)N1CCN(C/C=C/c2ccccc2)CC1
• InChI: InChI=1S/C25H29N3O6S/c29-24(28-13-11-27(12-14-28)10-4-7-20-5-2-1-3-6-20)19-34-25(30)16-26-35(31,32)23-9-8-21-17-33-18-22(21)15-23/h1-9,15,26H,10-14,16-19H2/b7-4+
• InChIKey: PISBPYUWMQIJLF-QPJJXVBHSA-N
• XLogP: 1.40
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.59
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl] 2-(1,3-dihydro-2-benzofuran-5-ylsulfonylamino)acetate?

The IUPAC name of [2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl] 2-(1,3-dihydro-2-benzofuran-5-ylsulfonylamino)acetate (CID 167908932) is [2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl] 2-(1,3-dihydro-2-benzofuran-5-ylsulfonylamino)acetate.

What is the SMILES notation for [2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl] 2-(1,3-dihydro-2-benzofuran-5-ylsulfonylamino)acetate?

The canonical SMILES for [2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl] 2-(1,3-dihydro-2-benzofuran-5-ylsulfonylamino)acetate is O=C(CNS(=O)(=O)c1ccc2c(c1)COC2)OCC(=O)N1CCN(C/C=C/c2ccccc2)CC1.

What is the InChIKey of [2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl] 2-(1,3-dihydro-2-benzofuran-5-ylsulfonylamino)acetate?

The InChIKey is PISBPYUWMQIJLF-QPJJXVBHSA-N. The full InChI is InChI=1S/C25H29N3O6S/c29-24(28-13-11-27(12-14-28)10-4-7-20-5-2-1-3-6-20)19-34-25(30)16-26-35(31,32)23-9-8-21-17-33-18-22(21)15-23/h1-9,15,26H,10-14,16-19H2/b7-4+.

What are the key properties of [2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl] 2-(1,3-dihydro-2-benzofuran-5-ylsulfonylamino)acetate?

[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl] 2-(1,3-dihydro-2-benzofuran-5-ylsulfonylamino)acetate has a molecular weight of 499.59 g/mol, XLogP of 1.40, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl] 2-(1,3-dihydro-2-benzofuran-5-ylsulfonylamino)acetate is sourced from PubChem (CID 167908932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).