3-methyl-N-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylphenyl]benzamide

C24H20F4N2O2S — CID 18906896

About 3-methyl-N-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylphenyl]benzamide

3-methyl-N-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylphenyl]benzamide (PubChem CID 18906896) has the molecular formula C24H20F4N2O2S and a molecular weight of 476.50 g/mol. Its IUPAC name is 3-methyl-N-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylphenyl]benzamide.

Molecular Properties

• Compound Name: 3-methyl-N-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylphenyl]benzamide
• PubChem CID: 18906896
• Molecular Formula: C24H20F4N2O2S
• Molecular Weight: 476.50 g/mol
• Exact Mass: 476.12
• IUPAC Name: 3-methyl-N-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylphenyl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)c2cccc(C)c2)c1)C(=O)Nc1c(F)c(F)cc(F)c1F
• InChI: InChI=1S/C24H20F4N2O2S/c1-3-19(24(32)30-22-20(27)17(25)12-18(26)21(22)28)33-16-9-5-8-15(11-16)29-23(31)14-7-4-6-13(2)10-14/h4-12,19H,3H2,1-2H3,(H,29,31)(H,30,32)
• InChIKey: GJSPSMXMKPAGIP-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.50
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylphenyl]benzamide?

The IUPAC name of 3-methyl-N-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylphenyl]benzamide (CID 18906896) is 3-methyl-N-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylphenyl]benzamide.

What is the SMILES notation for 3-methyl-N-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylphenyl]benzamide?

The canonical SMILES for 3-methyl-N-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylphenyl]benzamide is CCC(Sc1cccc(NC(=O)c2cccc(C)c2)c1)C(=O)Nc1c(F)c(F)cc(F)c1F.

What is the InChIKey of 3-methyl-N-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylphenyl]benzamide?

The InChIKey is GJSPSMXMKPAGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F4N2O2S/c1-3-19(24(32)30-22-20(27)17(25)12-18(26)21(22)28)33-16-9-5-8-15(11-16)29-23(31)14-7-4-6-13(2)10-14/h4-12,19H,3H2,1-2H3,(H,29,31)(H,30,32).

What are the key properties of 3-methyl-N-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylphenyl]benzamide?

3-methyl-N-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylphenyl]benzamide has a molecular weight of 476.50 g/mol, XLogP of 6.31, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylphenyl]benzamide is sourced from PubChem (CID 18906896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).