1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

C18H19N3O5S2 — CID 74511507

About 1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 74511507) has the molecular formula C18H19N3O5S2 and a molecular weight of 421.50 g/mol. Its IUPAC name is 1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
• PubChem CID: 74511507
• Molecular Formula: C18H19N3O5S2
• Molecular Weight: 421.50 g/mol
• Exact Mass: 421.08
• IUPAC Name: 1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
• SMILES: Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)C=Cc2cccs2)CC1
• InChI: InChI=1S/C18H19N3O5S2/c1-14-4-5-15(21(23)24)13-17(14)28(25,26)20-10-8-19(9-11-20)18(22)7-6-16-3-2-12-27-16/h2-7,12-13H,8-11H2,1H3
• InChIKey: NWGWHGHCNKMFHO-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 100.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.50
LogP ≤ 5	2.51
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 1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?

The IUPAC name of 1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (CID 74511507) is 1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.

What is the SMILES notation for 1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?

The canonical SMILES for 1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)C=Cc2cccs2)CC1.

What is the InChIKey of 1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?

The InChIKey is NWGWHGHCNKMFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5S2/c1-14-4-5-15(21(23)24)13-17(14)28(25,26)20-10-8-19(9-11-20)18(22)7-6-16-3-2-12-27-16/h2-7,12-13H,8-11H2,1H3.

What are the key properties of 1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?

1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 421.50 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 74511507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).