dimethyl (E)-2-(2,6-dichloro-4-sulfamoylanilino)but-2-enedioate

C12H12Cl2N2O6S — CID 168566914

IUPACdimethyl (E)-2-(2,6-dichloro-4-sulfamoylanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1c(Cl)cc(S(N)(=O)=O)cc1Cl)C(=O)OC
InChIInChI=1S/C12H12Cl2N2O6S/c1-21-10(17)5-9(12(18)22-2)16-11-7(13)3-6(4-8(11)14)23(15,19)20/h3-5,16H,1-2H3,(H2,15,19,20)/b9-5+
InChIKeyUOITZKYDPZZDSM-WEVVVXLNSA-N
MW383.21 g/mol
LogP1.28
Rot. Bonds5

About dimethyl (E)-2-(2,6-dichloro-4-sulfamoylanilino)but-2-enedioate

dimethyl (E)-2-(2,6-dichloro-4-sulfamoylanilino)but-2-enedioate (PubChem CID 168566914) has the molecular formula C12H12Cl2N2O6S and a molecular weight of 383.21 g/mol. Its IUPAC name is dimethyl (E)-2-(2,6-dichloro-4-sulfamoylanilino)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-(2,6-dichloro-4-sulfamoylanilino)but-2-enedioate
PubChem CID168566914
Molecular FormulaC12H12Cl2N2O6S
Molecular Weight383.21 g/mol
Exact Mass381.98
IUPAC Namedimethyl (E)-2-(2,6-dichloro-4-sulfamoylanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1c(Cl)cc(S(N)(=O)=O)cc1Cl)C(=O)OC
InChIInChI=1S/C12H12Cl2N2O6S/c1-21-10(17)5-9(12(18)22-2)16-11-7(13)3-6(4-8(11)14)23(15,19)20/h3-5,16H,1-2H3,(H2,15,19,20)/b9-5+
InChIKeyUOITZKYDPZZDSM-WEVVVXLNSA-N
XLogP1.28
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.21
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (E)-2-(2-bromo-4,6-dichloroanilino)but-2-enedioate
CID 168566178
dimethyl (E)-2-[2,6-dichloro-4-(trifluoromethylsulfanyl)anilino]but-2-enedioate
CID 168567686
dimethyl (E)-2-(4-sulfamoylanilino)but-2-enedioate
CID 168565932
dimethyl (E)-2-(2-hydroxy-5-sulfamoylanilino)but-2-enedioate
CID 168566714
dimethyl (E)-2-[2,6-dichloro-4-(cyanomethyl)anilino]but-2-enedioate
CID 168570043
N-(2,6-dichloro-4-sulfamoylphenyl)-3-methylbut-2-enamide
CID 61128272
dimethyl (E)-2-(3,4,5-trichloroanilino)but-2-enedioate
CID 168570328
dimethyl (E)-2-(2-sulfamoylanilino)but-2-enedioate
CID 13001549
dimethyl (E)-2-(4,6-dibromo-2,3-dimethylanilino)but-2-enedioate
CID 168566168
dimethyl (E)-2-(4-fluoro-2,6-dimethylanilino)but-2-enedioate
CID 168569489
dimethyl (E)-2-(2,6-difluoro-4-methylanilino)but-2-enedioate
CID 168569894
dimethyl (E)-2-(2-chloro-5-methylanilino)but-2-enedioate
CID 168570702

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-(2,6-dichloro-4-sulfamoylanilino)but-2-enedioate?
The IUPAC name of dimethyl (E)-2-(2,6-dichloro-4-sulfamoylanilino)but-2-enedioate (CID 168566914) is dimethyl (E)-2-(2,6-dichloro-4-sulfamoylanilino)but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-(2,6-dichloro-4-sulfamoylanilino)but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-(2,6-dichloro-4-sulfamoylanilino)but-2-enedioate is COC(=O)/C=C(/Nc1c(Cl)cc(S(N)(=O)=O)cc1Cl)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-(2,6-dichloro-4-sulfamoylanilino)but-2-enedioate?
The InChIKey is UOITZKYDPZZDSM-WEVVVXLNSA-N. The full InChI is InChI=1S/C12H12Cl2N2O6S/c1-21-10(17)5-9(12(18)22-2)16-11-7(13)3-6(4-8(11)14)23(15,19)20/h3-5,16H,1-2H3,(H2,15,19,20)/b9-5+.
What are the key properties of dimethyl (E)-2-(2,6-dichloro-4-sulfamoylanilino)but-2-enedioate?
dimethyl (E)-2-(2,6-dichloro-4-sulfamoylanilino)but-2-enedioate has a molecular weight of 383.21 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-(2,6-dichloro-4-sulfamoylanilino)but-2-enedioate is sourced from PubChem (CID 168566914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).