dimethyl (E)-2-[2,6-dichloro-4-(trifluoromethylsulfanyl)anilino]but-2-enedioate

C13H10Cl2F3NO4S — CID 168567686

IUPACdimethyl (E)-2-[2,6-dichloro-4-(trifluoromethylsulfanyl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1c(Cl)cc(SC(F)(F)F)cc1Cl)C(=O)OC
InChIInChI=1S/C13H10Cl2F3NO4S/c1-22-10(20)5-9(12(21)23-2)19-11-7(14)3-6(4-8(11)15)24-13(16,17)18/h3-5,19H,1-2H3/b9-5+
InChIKeyKVADXSNMCGWVGT-WEVVVXLNSA-N
MW404.19 g/mol
LogP4.25
Rot. Bonds5

About dimethyl (E)-2-[2,6-dichloro-4-(trifluoromethylsulfanyl)anilino]but-2-enedioate

dimethyl (E)-2-[2,6-dichloro-4-(trifluoromethylsulfanyl)anilino]but-2-enedioate (PubChem CID 168567686) has the molecular formula C13H10Cl2F3NO4S and a molecular weight of 404.19 g/mol. Its IUPAC name is dimethyl (E)-2-[2,6-dichloro-4-(trifluoromethylsulfanyl)anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[2,6-dichloro-4-(trifluoromethylsulfanyl)anilino]but-2-enedioate
PubChem CID168567686
Molecular FormulaC13H10Cl2F3NO4S
Molecular Weight404.19 g/mol
Exact Mass402.97
IUPAC Namedimethyl (E)-2-[2,6-dichloro-4-(trifluoromethylsulfanyl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1c(Cl)cc(SC(F)(F)F)cc1Cl)C(=O)OC
InChIInChI=1S/C13H10Cl2F3NO4S/c1-22-10(20)5-9(12(21)23-2)19-11-7(14)3-6(4-8(11)15)24-13(16,17)18/h3-5,19H,1-2H3/b9-5+
InChIKeyKVADXSNMCGWVGT-WEVVVXLNSA-N
XLogP4.25
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.19
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl (E)-2-(2,6-dichloro-4-sulfamoylanilino)but-2-enedioate
CID 168566914
dimethyl (E)-2-(2-bromo-4,6-dichloroanilino)but-2-enedioate
CID 168566178
dimethyl (E)-2-[2,6-dichloro-4-(cyanomethyl)anilino]but-2-enedioate
CID 168570043
dimethyl (E)-2-(3,4,5-trichloroanilino)but-2-enedioate
CID 168570328
dimethyl (E)-2-[4-chloro-2-iodo-5-(trifluoromethyl)anilino]but-2-enedioate
CID 168570240
dimethyl (E)-2-(2,6-difluoro-4-methylanilino)but-2-enedioate
CID 168569894
dimethyl (E)-2-(4-fluoro-2,6-dimethylanilino)but-2-enedioate
CID 168569489
dimethyl (Z)-2-(3,4-dichloroanilino)but-2-enedioate
CID 22301916
dimethyl (E)-2-[2,4-dibromo-6-(trifluoromethoxy)anilino]but-2-enedioate
CID 168568738
dimethyl (E)-2-(2-chloro-5-methylanilino)but-2-enedioate
CID 168570702
dimethyl (E)-2-[3-chloro-4-(dimethylamino)anilino]but-2-enedioate
CID 168566312
dimethyl 2-(4-chloroanilino)but-2-enedioate
CID 2799108

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[2,6-dichloro-4-(trifluoromethylsulfanyl)anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[2,6-dichloro-4-(trifluoromethylsulfanyl)anilino]but-2-enedioate (CID 168567686) is dimethyl (E)-2-[2,6-dichloro-4-(trifluoromethylsulfanyl)anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[2,6-dichloro-4-(trifluoromethylsulfanyl)anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[2,6-dichloro-4-(trifluoromethylsulfanyl)anilino]but-2-enedioate is COC(=O)/C=C(/Nc1c(Cl)cc(SC(F)(F)F)cc1Cl)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[2,6-dichloro-4-(trifluoromethylsulfanyl)anilino]but-2-enedioate?
The InChIKey is KVADXSNMCGWVGT-WEVVVXLNSA-N. The full InChI is InChI=1S/C13H10Cl2F3NO4S/c1-22-10(20)5-9(12(21)23-2)19-11-7(14)3-6(4-8(11)15)24-13(16,17)18/h3-5,19H,1-2H3/b9-5+.
What are the key properties of dimethyl (E)-2-[2,6-dichloro-4-(trifluoromethylsulfanyl)anilino]but-2-enedioate?
dimethyl (E)-2-[2,6-dichloro-4-(trifluoromethylsulfanyl)anilino]but-2-enedioate has a molecular weight of 404.19 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[2,6-dichloro-4-(trifluoromethylsulfanyl)anilino]but-2-enedioate is sourced from PubChem (CID 168567686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).