(E)-3-[1-[(2,4-dichlorophenyl)methyl]-3,3-difluoro-2-oxoindol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide

C24H13Cl2F5N2O4S — CID 46885786

About (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3,3-difluoro-2-oxoindol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide

(E)-3-[1-[(2,4-dichlorophenyl)methyl]-3,3-difluoro-2-oxoindol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide (PubChem CID 46885786) has the molecular formula C24H13Cl2F5N2O4S and a molecular weight of 591.34 g/mol. Its IUPAC name is (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3,3-difluoro-2-oxoindol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3,3-difluoro-2-oxoindol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide
• PubChem CID: 46885786
• Molecular Formula: C24H13Cl2F5N2O4S
• Molecular Weight: 591.34 g/mol
• Exact Mass: 589.99
• IUPAC Name: (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3,3-difluoro-2-oxoindol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide
• SMILES: O=C(/C=C/c1cccc2c1N(Cc1ccc(Cl)cc1Cl)C(=O)C2(F)F)NS(=O)(=O)c1cc(F)c(F)cc1F
• InChI: InChI=1S/C24H13Cl2F5N2O4S/c25-14-6-4-13(16(26)8-14)11-33-22-12(2-1-3-15(22)24(30,31)23(33)35)5-7-21(34)32-38(36,37)20-10-18(28)17(27)9-19(20)29/h1-10H,11H2,(H,32,34)/b7-5+
• InChIKey: DVGLBPQHGMQTPK-FNORWQNLSA-N
• XLogP: 5.57
• TPSA: 83.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.34
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide?

The IUPAC name of (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3,3-difluoro-2-oxoindol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide (CID 46885786) is (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3,3-difluoro-2-oxoindol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide.

What is the SMILES notation for (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3,3-difluoro-2-oxoindol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide?

The canonical SMILES for (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3,3-difluoro-2-oxoindol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide is O=C(/C=C/c1cccc2c1N(Cc1ccc(Cl)cc1Cl)C(=O)C2(F)F)NS(=O)(=O)c1cc(F)c(F)cc1F.

What is the InChIKey of (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3,3-difluoro-2-oxoindol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide?

The InChIKey is DVGLBPQHGMQTPK-FNORWQNLSA-N. The full InChI is InChI=1S/C24H13Cl2F5N2O4S/c25-14-6-4-13(16(26)8-14)11-33-22-12(2-1-3-15(22)24(30,31)23(33)35)5-7-21(34)32-38(36,37)20-10-18(28)17(27)9-19(20)29/h1-10H,11H2,(H,32,34)/b7-5+.

What are the key properties of (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3,3-difluoro-2-oxoindol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide?

(E)-3-[1-[(2,4-dichlorophenyl)methyl]-3,3-difluoro-2-oxoindol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide has a molecular weight of 591.34 g/mol, XLogP of 5.57, 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-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide is sourced from PubChem (CID 46885786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).