(E)-3-[1-[(2,4-dichlorophenyl)methyl]-3,3-difluoro-2-oxoindol-7-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide

C24H15Cl2F3N2O4S — CID 46885881

About (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3,3-difluoro-2-oxoindol-7-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide

(E)-3-[1-[(2,4-dichlorophenyl)methyl]-3,3-difluoro-2-oxoindol-7-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide (PubChem CID 46885881) has the molecular formula C24H15Cl2F3N2O4S and a molecular weight of 555.36 g/mol. Its IUPAC name is (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3,3-difluoro-2-oxoindol-7-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3,3-difluoro-2-oxoindol-7-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide
• PubChem CID: 46885881
• Molecular Formula: C24H15Cl2F3N2O4S
• Molecular Weight: 555.36 g/mol
• Exact Mass: 554.01
• IUPAC Name: (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3,3-difluoro-2-oxoindol-7-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide
• SMILES: O=C(/C=C/c1cccc2c1N(Cc1ccc(Cl)cc1Cl)C(=O)C2(F)F)NS(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C24H15Cl2F3N2O4S/c25-16-6-4-15(20(26)12-16)13-31-22-14(2-1-3-19(22)24(28,29)23(31)33)5-11-21(32)30-36(34,35)18-9-7-17(27)8-10-18/h1-12H,13H2,(H,30,32)/b11-5+
• InChIKey: WRWMRVMIRWYQQO-VZUCSPMQSA-N
• XLogP: 5.29
• TPSA: 83.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.36
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3,3-difluoro-2-oxoindol-7-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide?

The IUPAC name of (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3,3-difluoro-2-oxoindol-7-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide (CID 46885881) is (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3,3-difluoro-2-oxoindol-7-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide.

What is the SMILES notation for (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3,3-difluoro-2-oxoindol-7-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide?

The canonical SMILES for (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3,3-difluoro-2-oxoindol-7-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide is O=C(/C=C/c1cccc2c1N(Cc1ccc(Cl)cc1Cl)C(=O)C2(F)F)NS(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3,3-difluoro-2-oxoindol-7-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide?

The InChIKey is WRWMRVMIRWYQQO-VZUCSPMQSA-N. The full InChI is InChI=1S/C24H15Cl2F3N2O4S/c25-16-6-4-15(20(26)12-16)13-31-22-14(2-1-3-19(22)24(28,29)23(31)33)5-11-21(32)30-36(34,35)18-9-7-17(27)8-10-18/h1-12H,13H2,(H,30,32)/b11-5+.

What are the key properties of (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3,3-difluoro-2-oxoindol-7-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide?

(E)-3-[1-[(2,4-dichlorophenyl)methyl]-3,3-difluoro-2-oxoindol-7-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide has a molecular weight of 555.36 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3,3-difluoro-2-oxoindol-7-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide is sourced from PubChem (CID 46885881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).