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

C22H21BrF3NO6S — CID 134962090

IUPACdimethyl 2-[(E,2S)-4-(4-bromophenyl)-1,1,1-trifluoro-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)c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C22H21BrF3NO6S/c1-13-4-10-16(11-5-13)34(30,31)27-18(14-6-8-15(23)9-7-14)12-17(22(24,25)26)19(20(28)32-2)21(29)33-3/h4-12,17,19,27H,1-3H3/b18-12+/t17-/m0/s1
InChIKeyTZNKCCCWVSSITA-BOFQVRIASA-N
MW564.38 g/mol
LogP4.22
Rot. Bonds8

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

dimethyl 2-[(E,2S)-4-(4-bromophenyl)-1,1,1-trifluoro-4-[(4-methylphenyl)sulfonylamino]but-3-en-2-yl]propanedioate (PubChem CID 134962090) has the molecular formula C22H21BrF3NO6S and a molecular weight of 564.38 g/mol. Its IUPAC name is dimethyl 2-[(E,2S)-4-(4-bromophenyl)-1,1,1-trifluoro-4-[(4-methylphenyl)sulfonylamino]but-3-en-2-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E,2S)-4-(4-bromophenyl)-1,1,1-trifluoro-4-[(4-methylphenyl)sulfonylamino]but-3-en-2-yl]propanedioate
PubChem CID134962090
Molecular FormulaC22H21BrF3NO6S
Molecular Weight564.38 g/mol
Exact Mass563.02
IUPAC Namedimethyl 2-[(E,2S)-4-(4-bromophenyl)-1,1,1-trifluoro-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)c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C22H21BrF3NO6S/c1-13-4-10-16(11-5-13)34(30,31)27-18(14-6-8-15(23)9-7-14)12-17(22(24,25)26)19(20(28)32-2)21(29)33-3/h4-12,17,19,27H,1-3H3/b18-12+/t17-/m0/s1
InChIKeyTZNKCCCWVSSITA-BOFQVRIASA-N
XLogP4.22
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.38
LogP ≤ 54.22
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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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E,2S)-4-(4-bromophenyl)-1,1,1-trifluoro-4-[(4-methylphenyl)sulfonylamino]but-3-en-2-yl]propanedioate?
The IUPAC name of dimethyl 2-[(E,2S)-4-(4-bromophenyl)-1,1,1-trifluoro-4-[(4-methylphenyl)sulfonylamino]but-3-en-2-yl]propanedioate (CID 134962090) is dimethyl 2-[(E,2S)-4-(4-bromophenyl)-1,1,1-trifluoro-4-[(4-methylphenyl)sulfonylamino]but-3-en-2-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(E,2S)-4-(4-bromophenyl)-1,1,1-trifluoro-4-[(4-methylphenyl)sulfonylamino]but-3-en-2-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(E,2S)-4-(4-bromophenyl)-1,1,1-trifluoro-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(Br)cc1)C(F)(F)F.
What is the InChIKey of dimethyl 2-[(E,2S)-4-(4-bromophenyl)-1,1,1-trifluoro-4-[(4-methylphenyl)sulfonylamino]but-3-en-2-yl]propanedioate?
The InChIKey is TZNKCCCWVSSITA-BOFQVRIASA-N. The full InChI is InChI=1S/C22H21BrF3NO6S/c1-13-4-10-16(11-5-13)34(30,31)27-18(14-6-8-15(23)9-7-14)12-17(22(24,25)26)19(20(28)32-2)21(29)33-3/h4-12,17,19,27H,1-3H3/b18-12+/t17-/m0/s1.
What are the key properties of dimethyl 2-[(E,2S)-4-(4-bromophenyl)-1,1,1-trifluoro-4-[(4-methylphenyl)sulfonylamino]but-3-en-2-yl]propanedioate?
dimethyl 2-[(E,2S)-4-(4-bromophenyl)-1,1,1-trifluoro-4-[(4-methylphenyl)sulfonylamino]but-3-en-2-yl]propanedioate has a molecular weight of 564.38 g/mol, XLogP of 4.22, 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)-4-(4-bromophenyl)-1,1,1-trifluoro-4-[(4-methylphenyl)sulfonylamino]but-3-en-2-yl]propanedioate is sourced from PubChem (CID 134962090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).