3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide

C24H23Cl2N3O4S — CID 4238974

About 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide

3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide (PubChem CID 4238974) has the molecular formula C24H23Cl2N3O4S and a molecular weight of 520.44 g/mol. Its IUPAC name is 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide
• PubChem CID: 4238974
• Molecular Formula: C24H23Cl2N3O4S
• Molecular Weight: 520.44 g/mol
• Exact Mass: 519.08
• IUPAC Name: 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide
• SMILES: CS(=O)(=O)N1CCN(c2ccccc2NC(=O)C=Cc2ccc(-c3cccc(Cl)c3Cl)o2)CC1
• InChI: InChI=1S/C24H23Cl2N3O4S/c1-34(31,32)29-15-13-28(14-16-29)21-8-3-2-7-20(21)27-23(30)12-10-17-9-11-22(33-17)18-5-4-6-19(25)24(18)26/h2-12H,13-16H2,1H3,(H,27,30)
• InChIKey: CBAAEGPKRMKIHB-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 82.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.44
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide?

The IUPAC name of 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide (CID 4238974) is 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide.

What is the SMILES notation for 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide?

The canonical SMILES for 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide is CS(=O)(=O)N1CCN(c2ccccc2NC(=O)C=Cc2ccc(-c3cccc(Cl)c3Cl)o2)CC1.

What is the InChIKey of 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide?

The InChIKey is CBAAEGPKRMKIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2N3O4S/c1-34(31,32)29-15-13-28(14-16-29)21-8-3-2-7-20(21)27-23(30)12-10-17-9-11-22(33-17)18-5-4-6-19(25)24(18)26/h2-12H,13-16H2,1H3,(H,27,30).

What are the key properties of 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide?

3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide has a molecular weight of 520.44 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 4238974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).