dimethyl (E)-2-(4-sulfamoylanilino)but-2-enedioate

C12H14N2O6S — CID 168565932

IUPACdimethyl (E)-2-(4-sulfamoylanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(S(N)(=O)=O)cc1)C(=O)OC
InChIInChI=1S/C12H14N2O6S/c1-19-11(15)7-10(12(16)20-2)14-8-3-5-9(6-4-8)21(13,17)18/h3-7,14H,1-2H3,(H2,13,17,18)/b10-7+
InChIKeyDEXABKZVYFKRCP-JXMROGBWSA-N
MW314.32 g/mol
LogP-0.02
Rot. Bonds5

About dimethyl (E)-2-(4-sulfamoylanilino)but-2-enedioate

dimethyl (E)-2-(4-sulfamoylanilino)but-2-enedioate (PubChem CID 168565932) has the molecular formula C12H14N2O6S and a molecular weight of 314.32 g/mol. Its IUPAC name is dimethyl (E)-2-(4-sulfamoylanilino)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-(4-sulfamoylanilino)but-2-enedioate
PubChem CID168565932
Molecular FormulaC12H14N2O6S
Molecular Weight314.32 g/mol
Exact Mass314.06
IUPAC Namedimethyl (E)-2-(4-sulfamoylanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(S(N)(=O)=O)cc1)C(=O)OC
InChIInChI=1S/C12H14N2O6S/c1-19-11(15)7-10(12(16)20-2)14-8-3-5-9(6-4-8)21(13,17)18/h3-7,14H,1-2H3,(H2,13,17,18)/b10-7+
InChIKeyDEXABKZVYFKRCP-JXMROGBWSA-N
XLogP-0.02
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 5-0.02
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-[4-(diaminomethylideneamino)sulfonylanilino]but-2-enedioate
CID 168565933
dimethyl (E)-2-[4-[di(propan-2-yl)sulfamoyl]anilino]but-2-enedioate
CID 168569517
dimethyl (E)-2-(2-hydroxy-5-sulfamoylanilino)but-2-enedioate
CID 168566714
dimethyl (E)-2-[4-(cyclopropylsulfamoyl)anilino]but-2-enedioate
CID 168570251
dimethyl 2-(4-chloroanilino)but-2-enedioate
CID 2799108
dimethyl (E)-2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylanilino]but-2-enedioate
CID 168570463
dimethyl (E)-2-(2,6-dichloro-4-sulfamoylanilino)but-2-enedioate
CID 168566914
dimethyl (E)-2-[4-[(4-ethoxyphenyl)sulfamoyl]anilino]but-2-enedioate
CID 168568435
dimethyl (Z)-2-[4-(trifluoromethyl)anilino]but-2-enedioate
CID 51402174
dimethyl (E)-2-(2-sulfamoylanilino)but-2-enedioate
CID 13001549
dimethyl (E)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]but-2-enedioate
CID 168570010
dimethyl (E)-2-(4-cyclopropylanilino)but-2-enedioate
CID 168570091

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-(4-sulfamoylanilino)but-2-enedioate?
The IUPAC name of dimethyl (E)-2-(4-sulfamoylanilino)but-2-enedioate (CID 168565932) is dimethyl (E)-2-(4-sulfamoylanilino)but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-(4-sulfamoylanilino)but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-(4-sulfamoylanilino)but-2-enedioate is COC(=O)/C=C(/Nc1ccc(S(N)(=O)=O)cc1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-(4-sulfamoylanilino)but-2-enedioate?
The InChIKey is DEXABKZVYFKRCP-JXMROGBWSA-N. The full InChI is InChI=1S/C12H14N2O6S/c1-19-11(15)7-10(12(16)20-2)14-8-3-5-9(6-4-8)21(13,17)18/h3-7,14H,1-2H3,(H2,13,17,18)/b10-7+.
What are the key properties of dimethyl (E)-2-(4-sulfamoylanilino)but-2-enedioate?
dimethyl (E)-2-(4-sulfamoylanilino)but-2-enedioate has a molecular weight of 314.32 g/mol, XLogP of -0.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-(4-sulfamoylanilino)but-2-enedioate is sourced from PubChem (CID 168565932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).