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

C23H24F3NO6S — CID 132506679

IUPACdimethyl 2-[(E,2S)-1,1,1-trifluoro-4-(3-methylphenyl)-4-[(4-methylphenyl)sulfonylamino]but-3-en-2-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@H](/C=C(/NS(=O)(=O)c1ccc(C)cc1)c1cccc(C)c1)C(F)(F)F
InChIInChI=1S/C23H24F3NO6S/c1-14-8-10-17(11-9-14)34(30,31)27-19(16-7-5-6-15(2)12-16)13-18(23(24,25)26)20(21(28)32-3)22(29)33-4/h5-13,18,20,27H,1-4H3/b19-13+/t18-/m0/s1
InChIKeyAYSFXJLVEYQIIL-DYGKOUCMSA-N
MW499.51 g/mol
LogP3.76
Rot. Bonds8

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

dimethyl 2-[(E,2S)-1,1,1-trifluoro-4-(3-methylphenyl)-4-[(4-methylphenyl)sulfonylamino]but-3-en-2-yl]propanedioate (PubChem CID 132506679) has the molecular formula C23H24F3NO6S and a molecular weight of 499.51 g/mol. Its IUPAC name is dimethyl 2-[(E,2S)-1,1,1-trifluoro-4-(3-methylphenyl)-4-[(4-methylphenyl)sulfonylamino]but-3-en-2-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E,2S)-1,1,1-trifluoro-4-(3-methylphenyl)-4-[(4-methylphenyl)sulfonylamino]but-3-en-2-yl]propanedioate
PubChem CID132506679
Molecular FormulaC23H24F3NO6S
Molecular Weight499.51 g/mol
Exact Mass499.13
IUPAC Namedimethyl 2-[(E,2S)-1,1,1-trifluoro-4-(3-methylphenyl)-4-[(4-methylphenyl)sulfonylamino]but-3-en-2-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@H](/C=C(/NS(=O)(=O)c1ccc(C)cc1)c1cccc(C)c1)C(F)(F)F
InChIInChI=1S/C23H24F3NO6S/c1-14-8-10-17(11-9-14)34(30,31)27-19(16-7-5-6-15(2)12-16)13-18(23(24,25)26)20(21(28)32-3)22(29)33-4/h5-13,18,20,27H,1-4H3/b19-13+/t18-/m0/s1
InChIKeyAYSFXJLVEYQIIL-DYGKOUCMSA-N
XLogP3.76
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.51
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-3-[(4-methylphenyl)sulfonylamino]-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 101230074
2-[(1S,2E)-1-(Trifluoromethyl)-3-phenyl-3-(tosylamino)-2-propenyl]malonic acid dimethyl ester
CID 132506674
dimethyl 2-[(E,2S)-4-(4-bromophenyl)-1,1,1-trifluoro-4-[(4-methylphenyl)sulfonylamino]but-3-en-2-yl]propanedioate
CID 134962090
dimethyl 2-[(E,2S)-1,1,1-trifluoro-4-[(4-methylphenyl)sulfonylamino]-4-naphthalen-2-ylbut-3-en-2-yl]propanedioate
CID 134962092
dimethyl 2-[(E,1R)-1-(4-fluorophenyl)-3-[(4-methylphenyl)sulfonylamino]-3-phenylprop-2-enyl]propanedioate
CID 102224642
dimethyl 2-[(E,1R)-3-(2-fluorophenyl)-3-[(4-methylphenyl)sulfonylamino]-1-phenylprop-2-enyl]propanedioate
CID 102224654
2-[(1S,2E)-1-(Trifluoromethyl)-3-(4-methylphenyl)-3-(tosylamino)-2-propenyl]malonic acid dimethyl ester
CID 132506675
2-[(1S,2E)-1-(Trifluoromethyl)-3-(4-chlorophenyl)-3-(tosylamino)-2-propenyl]malonic acid dimethyl ester
CID 132506676
2-[(1S,2E)-1-(Trifluoromethyl)-3-(3-chlorophenyl)-3-(tosylamino)-2-propenyl]malonic acid dimethyl ester
CID 132506680
dimethyl 2-[(E,1R)-3-[(4-methylphenyl)sulfonylamino]-1,3-diphenylprop-2-enyl]propanedioate
CID 102224648
dimethyl 2-[(E,2R)-4-[(4-methylphenyl)sulfonylamino]-4-phenylbut-3-en-2-yl]propanedioate
CID 102224649

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E,2S)-1,1,1-trifluoro-4-(3-methylphenyl)-4-[(4-methylphenyl)sulfonylamino]but-3-en-2-yl]propanedioate?
The IUPAC name of dimethyl 2-[(E,2S)-1,1,1-trifluoro-4-(3-methylphenyl)-4-[(4-methylphenyl)sulfonylamino]but-3-en-2-yl]propanedioate (CID 132506679) is dimethyl 2-[(E,2S)-1,1,1-trifluoro-4-(3-methylphenyl)-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-(3-methylphenyl)-4-[(4-methylphenyl)sulfonylamino]but-3-en-2-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(E,2S)-1,1,1-trifluoro-4-(3-methylphenyl)-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)c1cccc(C)c1)C(F)(F)F.
What is the InChIKey of dimethyl 2-[(E,2S)-1,1,1-trifluoro-4-(3-methylphenyl)-4-[(4-methylphenyl)sulfonylamino]but-3-en-2-yl]propanedioate?
The InChIKey is AYSFXJLVEYQIIL-DYGKOUCMSA-N. The full InChI is InChI=1S/C23H24F3NO6S/c1-14-8-10-17(11-9-14)34(30,31)27-19(16-7-5-6-15(2)12-16)13-18(23(24,25)26)20(21(28)32-3)22(29)33-4/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-(3-methylphenyl)-4-[(4-methylphenyl)sulfonylamino]but-3-en-2-yl]propanedioate?
dimethyl 2-[(E,2S)-1,1,1-trifluoro-4-(3-methylphenyl)-4-[(4-methylphenyl)sulfonylamino]but-3-en-2-yl]propanedioate has a molecular weight of 499.51 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E,2S)-1,1,1-trifluoro-4-(3-methylphenyl)-4-[(4-methylphenyl)sulfonylamino]but-3-en-2-yl]propanedioate is sourced from PubChem (CID 132506679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).