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

C22H21F3N2O8S — CID 132506677

IUPACdimethyl 2-[(E,2S)-1,1,1-trifluoro-4-[(4-methylphenyl)sulfonylamino]-4-(4-nitrophenyl)but-3-en-2-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@H](/C=C(/NS(=O)(=O)c1ccc(C)cc1)c1ccc([N+](=O)[O-])cc1)C(F)(F)F
InChIInChI=1S/C22H21F3N2O8S/c1-13-4-10-16(11-5-13)36(32,33)26-18(14-6-8-15(9-7-14)27(30)31)12-17(22(23,24)25)19(20(28)34-2)21(29)35-3/h4-12,17,19,26H,1-3H3/b18-12+/t17-/m0/s1
InChIKeyANHWMSDRZBEKPQ-BOFQVRIASA-N
MW530.48 g/mol
LogP3.36
Rot. Bonds9

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

dimethyl 2-[(E,2S)-1,1,1-trifluoro-4-[(4-methylphenyl)sulfonylamino]-4-(4-nitrophenyl)but-3-en-2-yl]propanedioate (PubChem CID 132506677) has the molecular formula C22H21F3N2O8S and a molecular weight of 530.48 g/mol. Its IUPAC name is dimethyl 2-[(E,2S)-1,1,1-trifluoro-4-[(4-methylphenyl)sulfonylamino]-4-(4-nitrophenyl)but-3-en-2-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E,2S)-1,1,1-trifluoro-4-[(4-methylphenyl)sulfonylamino]-4-(4-nitrophenyl)but-3-en-2-yl]propanedioate
PubChem CID132506677
Molecular FormulaC22H21F3N2O8S
Molecular Weight530.48 g/mol
Exact Mass530.10
IUPAC Namedimethyl 2-[(E,2S)-1,1,1-trifluoro-4-[(4-methylphenyl)sulfonylamino]-4-(4-nitrophenyl)but-3-en-2-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@H](/C=C(/NS(=O)(=O)c1ccc(C)cc1)c1ccc([N+](=O)[O-])cc1)C(F)(F)F
InChIInChI=1S/C22H21F3N2O8S/c1-13-4-10-16(11-5-13)36(32,33)26-18(14-6-8-15(9-7-14)27(30)31)12-17(22(23,24)25)19(20(28)34-2)21(29)35-3/h4-12,17,19,26H,1-3H3/b18-12+/t17-/m0/s1
InChIKeyANHWMSDRZBEKPQ-BOFQVRIASA-N
XLogP3.36
TPSA141.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.48
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E,2S)-1,1,1-trifluoro-4-[(4-methylphenyl)sulfonylamino]-4-(4-nitrophenyl)but-3-en-2-yl]propanedioate?
The IUPAC name of dimethyl 2-[(E,2S)-1,1,1-trifluoro-4-[(4-methylphenyl)sulfonylamino]-4-(4-nitrophenyl)but-3-en-2-yl]propanedioate (CID 132506677) is dimethyl 2-[(E,2S)-1,1,1-trifluoro-4-[(4-methylphenyl)sulfonylamino]-4-(4-nitrophenyl)but-3-en-2-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(E,2S)-1,1,1-trifluoro-4-[(4-methylphenyl)sulfonylamino]-4-(4-nitrophenyl)but-3-en-2-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(E,2S)-1,1,1-trifluoro-4-[(4-methylphenyl)sulfonylamino]-4-(4-nitrophenyl)but-3-en-2-yl]propanedioate is COC(=O)C(C(=O)OC)[C@H](/C=C(/NS(=O)(=O)c1ccc(C)cc1)c1ccc([N+](=O)[O-])cc1)C(F)(F)F.
What is the InChIKey of dimethyl 2-[(E,2S)-1,1,1-trifluoro-4-[(4-methylphenyl)sulfonylamino]-4-(4-nitrophenyl)but-3-en-2-yl]propanedioate?
The InChIKey is ANHWMSDRZBEKPQ-BOFQVRIASA-N. The full InChI is InChI=1S/C22H21F3N2O8S/c1-13-4-10-16(11-5-13)36(32,33)26-18(14-6-8-15(9-7-14)27(30)31)12-17(22(23,24)25)19(20(28)34-2)21(29)35-3/h4-12,17,19,26H,1-3H3/b18-12+/t17-/m0/s1.
What are the key properties of dimethyl 2-[(E,2S)-1,1,1-trifluoro-4-[(4-methylphenyl)sulfonylamino]-4-(4-nitrophenyl)but-3-en-2-yl]propanedioate?
dimethyl 2-[(E,2S)-1,1,1-trifluoro-4-[(4-methylphenyl)sulfonylamino]-4-(4-nitrophenyl)but-3-en-2-yl]propanedioate has a molecular weight of 530.48 g/mol, XLogP of 3.36, 9 rotatable bonds, 1 hydrogen bond donors, and 8 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-(4-nitrophenyl)but-3-en-2-yl]propanedioate is sourced from PubChem (CID 132506677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).