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

C22H22F3NO6S — CID 132506674

IUPACdimethyl 2-[(E,2S)-1,1,1-trifluoro-4-[(4-methylphenyl)sulfonylamino]-4-phenylbut-3-en-2-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@H](/C=C(/NS(=O)(=O)c1ccc(C)cc1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C22H22F3NO6S/c1-14-9-11-16(12-10-14)33(29,30)26-18(15-7-5-4-6-8-15)13-17(22(23,24)25)19(20(27)31-2)21(28)32-3/h4-13,17,19,26H,1-3H3/b18-13+/t17-/m0/s1
InChIKeyZGBLVLUAAPGHES-NAVNFMRLSA-N
MW485.48 g/mol
LogP3.46
Rot. Bonds8

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

dimethyl 2-[(E,2S)-1,1,1-trifluoro-4-[(4-methylphenyl)sulfonylamino]-4-phenylbut-3-en-2-yl]propanedioate (PubChem CID 132506674) has the molecular formula C22H22F3NO6S and a molecular weight of 485.48 g/mol. Its IUPAC name is dimethyl 2-[(E,2S)-1,1,1-trifluoro-4-[(4-methylphenyl)sulfonylamino]-4-phenylbut-3-en-2-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E,2S)-1,1,1-trifluoro-4-[(4-methylphenyl)sulfonylamino]-4-phenylbut-3-en-2-yl]propanedioate
PubChem CID132506674
Molecular FormulaC22H22F3NO6S
Molecular Weight485.48 g/mol
Exact Mass485.11
IUPAC Namedimethyl 2-[(E,2S)-1,1,1-trifluoro-4-[(4-methylphenyl)sulfonylamino]-4-phenylbut-3-en-2-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@H](/C=C(/NS(=O)(=O)c1ccc(C)cc1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C22H22F3NO6S/c1-14-9-11-16(12-10-14)33(29,30)26-18(15-7-5-4-6-8-15)13-17(22(23,24)25)19(20(27)31-2)21(28)32-3/h4-13,17,19,26H,1-3H3/b18-13+/t17-/m0/s1
InChIKeyZGBLVLUAAPGHES-NAVNFMRLSA-N
XLogP3.46
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.48
LogP ≤ 53.46
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-(4-nitrophenyl)-3-(tosylamino)-2-propenyl]malonic acid dimethyl ester
CID 132506677
2-[(1S,2E)-1-(Trifluoromethyl)-3-(3-methylphenyl)-3-(tosylamino)-2-propenyl]malonic acid dimethyl ester
CID 132506679
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,2S)-1,1,1-trifluoro-4-[(4-methylphenyl)sulfonylamino]-4-(3-nitrophenyl)but-3-en-2-yl]propanedioate
CID 162539812
Methyl 5-[2-(4-methylphenyl)sulfonylhydrazinyl]-5-phenylpent-4-enoate
CID 91174347
methyl (Z)-5-[2-(4-methylphenyl)sulfonylhydrazinyl]-5-phenylpent-4-enoate
CID 124032223

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E,2S)-1,1,1-trifluoro-4-[(4-methylphenyl)sulfonylamino]-4-phenylbut-3-en-2-yl]propanedioate?
The IUPAC name of dimethyl 2-[(E,2S)-1,1,1-trifluoro-4-[(4-methylphenyl)sulfonylamino]-4-phenylbut-3-en-2-yl]propanedioate (CID 132506674) is dimethyl 2-[(E,2S)-1,1,1-trifluoro-4-[(4-methylphenyl)sulfonylamino]-4-phenylbut-3-en-2-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(E,2S)-1,1,1-trifluoro-4-[(4-methylphenyl)sulfonylamino]-4-phenylbut-3-en-2-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(E,2S)-1,1,1-trifluoro-4-[(4-methylphenyl)sulfonylamino]-4-phenylbut-3-en-2-yl]propanedioate is COC(=O)C(C(=O)OC)[C@H](/C=C(/NS(=O)(=O)c1ccc(C)cc1)c1ccccc1)C(F)(F)F.
What is the InChIKey of dimethyl 2-[(E,2S)-1,1,1-trifluoro-4-[(4-methylphenyl)sulfonylamino]-4-phenylbut-3-en-2-yl]propanedioate?
The InChIKey is ZGBLVLUAAPGHES-NAVNFMRLSA-N. The full InChI is InChI=1S/C22H22F3NO6S/c1-14-9-11-16(12-10-14)33(29,30)26-18(15-7-5-4-6-8-15)13-17(22(23,24)25)19(20(27)31-2)21(28)32-3/h4-13,17,19,26H,1-3H3/b18-13+/t17-/m0/s1.
What are the key properties of dimethyl 2-[(E,2S)-1,1,1-trifluoro-4-[(4-methylphenyl)sulfonylamino]-4-phenylbut-3-en-2-yl]propanedioate?
dimethyl 2-[(E,2S)-1,1,1-trifluoro-4-[(4-methylphenyl)sulfonylamino]-4-phenylbut-3-en-2-yl]propanedioate has a molecular weight of 485.48 g/mol, XLogP of 3.46, 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-phenylbut-3-en-2-yl]propanedioate is sourced from PubChem (CID 132506674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).