N-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]-4-nitrobenzenesulfonamide

C25H32N4O5S — CID 42704041

About N-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]-4-nitrobenzenesulfonamide

N-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]-4-nitrobenzenesulfonamide (PubChem CID 42704041) has the molecular formula C25H32N4O5S and a molecular weight of 500.62 g/mol. Its IUPAC name is N-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]-4-nitrobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]-4-nitrobenzenesulfonamide
• PubChem CID: 42704041
• Molecular Formula: C25H32N4O5S
• Molecular Weight: 500.62 g/mol
• Exact Mass: 500.21
• IUPAC Name: N-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]-4-nitrobenzenesulfonamide
• SMILES: CCC(C)C(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)N1CCN(C/C=C/c2ccccc2)CC1
• InChI: InChI=1S/C25H32N4O5S/c1-3-20(2)24(26-35(33,34)23-13-11-22(12-14-23)29(31)32)25(30)28-18-16-27(17-19-28)15-7-10-21-8-5-4-6-9-21/h4-14,20,24,26H,3,15-19H2,1-2H3/b10-7+
• InChIKey: GYLGOKHMKYIODJ-JXMROGBWSA-N
• XLogP: 3.15
• TPSA: 112.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.62
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 N-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]-4-nitrobenzenesulfonamide?

The IUPAC name of N-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]-4-nitrobenzenesulfonamide (CID 42704041) is N-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]-4-nitrobenzenesulfonamide.

What is the SMILES notation for N-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]-4-nitrobenzenesulfonamide?

The canonical SMILES for N-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]-4-nitrobenzenesulfonamide is CCC(C)C(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)N1CCN(C/C=C/c2ccccc2)CC1.

What is the InChIKey of N-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]-4-nitrobenzenesulfonamide?

The InChIKey is GYLGOKHMKYIODJ-JXMROGBWSA-N. The full InChI is InChI=1S/C25H32N4O5S/c1-3-20(2)24(26-35(33,34)23-13-11-22(12-14-23)29(31)32)25(30)28-18-16-27(17-19-28)15-7-10-21-8-5-4-6-9-21/h4-14,20,24,26H,3,15-19H2,1-2H3/b10-7+.

What are the key properties of N-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]-4-nitrobenzenesulfonamide?

N-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]-4-nitrobenzenesulfonamide has a molecular weight of 500.62 g/mol, XLogP of 3.15, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 42704041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).