dimethyl (E)-2-[4-[di(propan-2-yl)sulfamoyl]anilino]but-2-enedioate

C18H26N2O6S — CID 168569517

IUPACdimethyl (E)-2-[4-[di(propan-2-yl)sulfamoyl]anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(S(=O)(=O)N(C(C)C)C(C)C)cc1)C(=O)OC
InChIInChI=1S/C18H26N2O6S/c1-12(2)20(13(3)4)27(23,24)15-9-7-14(8-10-15)19-16(18(22)26-6)11-17(21)25-5/h7-13,19H,1-6H3/b16-11+
InChIKeyZEEYPPCKGNGIMW-LFIBNONCSA-N
MW398.48 g/mol
LogP2.14
Rot. Bonds8

About dimethyl (E)-2-[4-[di(propan-2-yl)sulfamoyl]anilino]but-2-enedioate

dimethyl (E)-2-[4-[di(propan-2-yl)sulfamoyl]anilino]but-2-enedioate (PubChem CID 168569517) has the molecular formula C18H26N2O6S and a molecular weight of 398.48 g/mol. Its IUPAC name is dimethyl (E)-2-[4-[di(propan-2-yl)sulfamoyl]anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[4-[di(propan-2-yl)sulfamoyl]anilino]but-2-enedioate
PubChem CID168569517
Molecular FormulaC18H26N2O6S
Molecular Weight398.48 g/mol
Exact Mass398.15
IUPAC Namedimethyl (E)-2-[4-[di(propan-2-yl)sulfamoyl]anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(S(=O)(=O)N(C(C)C)C(C)C)cc1)C(=O)OC
InChIInChI=1S/C18H26N2O6S/c1-12(2)20(13(3)4)27(23,24)15-9-7-14(8-10-15)19-16(18(22)26-6)11-17(21)25-5/h7-13,19H,1-6H3/b16-11+
InChIKeyZEEYPPCKGNGIMW-LFIBNONCSA-N
XLogP2.14
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 52.14
H-Bond Donors ≤ 51
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-sulfamoylanilino)but-2-enedioate
CID 168565932
dimethyl (E)-2-[4-(diaminomethylideneamino)sulfonylanilino]but-2-enedioate
CID 168565933
dimethyl (E)-2-[4-(cyclopropylsulfamoyl)anilino]but-2-enedioate
CID 168570251
dimethyl (E)-2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylanilino]but-2-enedioate
CID 168570463
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-[4-[2-(dimethylamino)ethyl]anilino]but-2-enedioate
CID 168568822
dimethyl (E)-2-[4-[(2,5-dimethylphenyl)sulfamoyl]anilino]but-2-enedioate
CID 168569316
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
dimethyl (E)-2-(4-pentan-3-yloxyanilino)but-2-enedioate
CID 168568896
dimethyl (E)-2-[4-(2-fluoro-4-methylsulfonylphenoxy)anilino]but-2-enedioate
CID 168569936

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[4-[di(propan-2-yl)sulfamoyl]anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[4-[di(propan-2-yl)sulfamoyl]anilino]but-2-enedioate (CID 168569517) is dimethyl (E)-2-[4-[di(propan-2-yl)sulfamoyl]anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[4-[di(propan-2-yl)sulfamoyl]anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[4-[di(propan-2-yl)sulfamoyl]anilino]but-2-enedioate is COC(=O)/C=C(/Nc1ccc(S(=O)(=O)N(C(C)C)C(C)C)cc1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[4-[di(propan-2-yl)sulfamoyl]anilino]but-2-enedioate?
The InChIKey is ZEEYPPCKGNGIMW-LFIBNONCSA-N. The full InChI is InChI=1S/C18H26N2O6S/c1-12(2)20(13(3)4)27(23,24)15-9-7-14(8-10-15)19-16(18(22)26-6)11-17(21)25-5/h7-13,19H,1-6H3/b16-11+.
What are the key properties of dimethyl (E)-2-[4-[di(propan-2-yl)sulfamoyl]anilino]but-2-enedioate?
dimethyl (E)-2-[4-[di(propan-2-yl)sulfamoyl]anilino]but-2-enedioate has a molecular weight of 398.48 g/mol, XLogP of 2.14, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[4-[di(propan-2-yl)sulfamoyl]anilino]but-2-enedioate is sourced from PubChem (CID 168569517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).