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

C26H24F3NO6S — CID 134962092

IUPACdimethyl 2-[(E,2S)-1,1,1-trifluoro-4-[(4-methylphenyl)sulfonylamino]-4-naphthalen-2-ylbut-3-en-2-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@H](/C=C(/NS(=O)(=O)c1ccc(C)cc1)c1ccc2ccccc2c1)C(F)(F)F
InChIInChI=1S/C26H24F3NO6S/c1-16-8-12-20(13-9-16)37(33,34)30-22(19-11-10-17-6-4-5-7-18(17)14-19)15-21(26(27,28)29)23(24(31)35-2)25(32)36-3/h4-15,21,23,30H,1-3H3/b22-15+/t21-/m0/s1
InChIKeyLWOXMHZVZYAHMY-FNNTWHHHSA-N
MW535.54 g/mol
LogP4.61
Rot. Bonds8

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

dimethyl 2-[(E,2S)-1,1,1-trifluoro-4-[(4-methylphenyl)sulfonylamino]-4-naphthalen-2-ylbut-3-en-2-yl]propanedioate (PubChem CID 134962092) has the molecular formula C26H24F3NO6S and a molecular weight of 535.54 g/mol. Its IUPAC name is dimethyl 2-[(E,2S)-1,1,1-trifluoro-4-[(4-methylphenyl)sulfonylamino]-4-naphthalen-2-ylbut-3-en-2-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E,2S)-1,1,1-trifluoro-4-[(4-methylphenyl)sulfonylamino]-4-naphthalen-2-ylbut-3-en-2-yl]propanedioate
PubChem CID134962092
Molecular FormulaC26H24F3NO6S
Molecular Weight535.54 g/mol
Exact Mass535.13
IUPAC Namedimethyl 2-[(E,2S)-1,1,1-trifluoro-4-[(4-methylphenyl)sulfonylamino]-4-naphthalen-2-ylbut-3-en-2-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@H](/C=C(/NS(=O)(=O)c1ccc(C)cc1)c1ccc2ccccc2c1)C(F)(F)F
InChIInChI=1S/C26H24F3NO6S/c1-16-8-12-20(13-9-16)37(33,34)30-22(19-11-10-17-6-4-5-7-18(17)14-19)15-21(26(27,28)29)23(24(31)35-2)25(32)36-3/h4-15,21,23,30H,1-3H3/b22-15+/t21-/m0/s1
InChIKeyLWOXMHZVZYAHMY-FNNTWHHHSA-N
XLogP4.61
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.54
LogP ≤ 54.61
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

2-[(1S,2E)-1-(Trifluoromethyl)-3-phenyl-3-(tosylamino)-2-propenyl]malonic acid dimethyl ester
CID 132506674
2-[(1S,2E)-1-(Trifluoromethyl)-3-(3-methylphenyl)-3-(tosylamino)-2-propenyl]malonic acid dimethyl ester
CID 132506679
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
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-[(4-methylphenyl)sulfonylamino]-4-naphthalen-2-ylbut-3-en-2-yl]propanedioate?
The IUPAC name of dimethyl 2-[(E,2S)-1,1,1-trifluoro-4-[(4-methylphenyl)sulfonylamino]-4-naphthalen-2-ylbut-3-en-2-yl]propanedioate (CID 134962092) is dimethyl 2-[(E,2S)-1,1,1-trifluoro-4-[(4-methylphenyl)sulfonylamino]-4-naphthalen-2-ylbut-3-en-2-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(E,2S)-1,1,1-trifluoro-4-[(4-methylphenyl)sulfonylamino]-4-naphthalen-2-ylbut-3-en-2-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(E,2S)-1,1,1-trifluoro-4-[(4-methylphenyl)sulfonylamino]-4-naphthalen-2-ylbut-3-en-2-yl]propanedioate is COC(=O)C(C(=O)OC)[C@H](/C=C(/NS(=O)(=O)c1ccc(C)cc1)c1ccc2ccccc2c1)C(F)(F)F.
What is the InChIKey of dimethyl 2-[(E,2S)-1,1,1-trifluoro-4-[(4-methylphenyl)sulfonylamino]-4-naphthalen-2-ylbut-3-en-2-yl]propanedioate?
The InChIKey is LWOXMHZVZYAHMY-FNNTWHHHSA-N. The full InChI is InChI=1S/C26H24F3NO6S/c1-16-8-12-20(13-9-16)37(33,34)30-22(19-11-10-17-6-4-5-7-18(17)14-19)15-21(26(27,28)29)23(24(31)35-2)25(32)36-3/h4-15,21,23,30H,1-3H3/b22-15+/t21-/m0/s1.
What are the key properties of dimethyl 2-[(E,2S)-1,1,1-trifluoro-4-[(4-methylphenyl)sulfonylamino]-4-naphthalen-2-ylbut-3-en-2-yl]propanedioate?
dimethyl 2-[(E,2S)-1,1,1-trifluoro-4-[(4-methylphenyl)sulfonylamino]-4-naphthalen-2-ylbut-3-en-2-yl]propanedioate has a molecular weight of 535.54 g/mol, XLogP of 4.61, 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-[(4-methylphenyl)sulfonylamino]-4-naphthalen-2-ylbut-3-en-2-yl]propanedioate is sourced from PubChem (CID 134962092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).