dimethyl 2-[(E,2S)-1,1,1-trifluoro-4-(4-methoxyphenyl)-4-[(4-methylphenyl)sulfonylamino]but-3-en-2-yl]propanedioate

C23H24F3NO7S — CID 162539811

About dimethyl 2-[(E,2S)-1,1,1-trifluoro-4-(4-methoxyphenyl)-4-[(4-methylphenyl)sulfonylamino]but-3-en-2-yl]propanedioate

dimethyl 2-[(E,2S)-1,1,1-trifluoro-4-(4-methoxyphenyl)-4-[(4-methylphenyl)sulfonylamino]but-3-en-2-yl]propanedioate (PubChem CID 162539811) has the molecular formula C23H24F3NO7S and a molecular weight of 515.51 g/mol. Its IUPAC name is dimethyl 2-[(E,2S)-1,1,1-trifluoro-4-(4-methoxyphenyl)-4-[(4-methylphenyl)sulfonylamino]but-3-en-2-yl]propanedioate.

Molecular Properties

• Compound Name: dimethyl 2-[(E,2S)-1,1,1-trifluoro-4-(4-methoxyphenyl)-4-[(4-methylphenyl)sulfonylamino]but-3-en-2-yl]propanedioate
• PubChem CID: 162539811
• Molecular Formula: C23H24F3NO7S
• Molecular Weight: 515.51 g/mol
• Exact Mass: 515.12
• IUPAC Name: dimethyl 2-[(E,2S)-1,1,1-trifluoro-4-(4-methoxyphenyl)-4-[(4-methylphenyl)sulfonylamino]but-3-en-2-yl]propanedioate
• SMILES: COC(=O)C(C(=O)OC)[C@H](/C=C(/NS(=O)(=O)c1ccc(C)cc1)c1ccc(OC)cc1)C(F)(F)F
• InChI: InChI=1S/C23H24F3NO7S/c1-14-5-11-17(12-6-14)35(30,31)27-19(15-7-9-16(32-2)10-8-15)13-18(23(24,25)26)20(21(28)33-3)22(29)34-4/h5-13,18,20,27H,1-4H3/b19-13+/t18-/m0/s1
• InChIKey: TXCXLXRZJGJQLL-DYGKOUCMSA-N
• XLogP: 3.46
• TPSA: 108.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.51
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E,2S)-1,1,1-trifluoro-4-(4-methoxyphenyl)-4-[(4-methylphenyl)sulfonylamino]but-3-en-2-yl]propanedioate?

The IUPAC name of dimethyl 2-[(E,2S)-1,1,1-trifluoro-4-(4-methoxyphenyl)-4-[(4-methylphenyl)sulfonylamino]but-3-en-2-yl]propanedioate (CID 162539811) is dimethyl 2-[(E,2S)-1,1,1-trifluoro-4-(4-methoxyphenyl)-4-[(4-methylphenyl)sulfonylamino]but-3-en-2-yl]propanedioate.

What is the SMILES notation for dimethyl 2-[(E,2S)-1,1,1-trifluoro-4-(4-methoxyphenyl)-4-[(4-methylphenyl)sulfonylamino]but-3-en-2-yl]propanedioate?

The canonical SMILES for dimethyl 2-[(E,2S)-1,1,1-trifluoro-4-(4-methoxyphenyl)-4-[(4-methylphenyl)sulfonylamino]but-3-en-2-yl]propanedioate is COC(=O)C(C(=O)OC)[C@H](/C=C(/NS(=O)(=O)c1ccc(C)cc1)c1ccc(OC)cc1)C(F)(F)F.

What is the InChIKey of dimethyl 2-[(E,2S)-1,1,1-trifluoro-4-(4-methoxyphenyl)-4-[(4-methylphenyl)sulfonylamino]but-3-en-2-yl]propanedioate?

The InChIKey is TXCXLXRZJGJQLL-DYGKOUCMSA-N. The full InChI is InChI=1S/C23H24F3NO7S/c1-14-5-11-17(12-6-14)35(30,31)27-19(15-7-9-16(32-2)10-8-15)13-18(23(24,25)26)20(21(28)33-3)22(29)34-4/h5-13,18,20,27H,1-4H3/b19-13+/t18-/m0/s1.

What are the key properties of dimethyl 2-[(E,2S)-1,1,1-trifluoro-4-(4-methoxyphenyl)-4-[(4-methylphenyl)sulfonylamino]but-3-en-2-yl]propanedioate?

dimethyl 2-[(E,2S)-1,1,1-trifluoro-4-(4-methoxyphenyl)-4-[(4-methylphenyl)sulfonylamino]but-3-en-2-yl]propanedioate has a molecular weight of 515.51 g/mol, XLogP of 3.46, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[(E,2S)-1,1,1-trifluoro-4-(4-methoxyphenyl)-4-[(4-methylphenyl)sulfonylamino]but-3-en-2-yl]propanedioate is sourced from PubChem (CID 162539811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).