dimethyl (E)-2-[4-(diaminomethylideneamino)sulfonylanilino]but-2-enedioate

C13H16N4O6S — CID 168565933

IUPACdimethyl (E)-2-[4-(diaminomethylideneamino)sulfonylanilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(S(=O)(=O)N=C(N)N)cc1)C(=O)OC
InChIInChI=1S/C13H16N4O6S/c1-22-11(18)7-10(12(19)23-2)16-8-3-5-9(6-4-8)24(20,21)17-13(14)15/h3-7,16H,1-2H3,(H4,14,15,17)/b10-7+
InChIKeyWYTYAFBWKSWMKL-JXMROGBWSA-N
MW356.36 g/mol
LogP-0.71
Rot. Bonds6

About dimethyl (E)-2-[4-(diaminomethylideneamino)sulfonylanilino]but-2-enedioate

dimethyl (E)-2-[4-(diaminomethylideneamino)sulfonylanilino]but-2-enedioate (PubChem CID 168565933) has the molecular formula C13H16N4O6S and a molecular weight of 356.36 g/mol. Its IUPAC name is dimethyl (E)-2-[4-(diaminomethylideneamino)sulfonylanilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[4-(diaminomethylideneamino)sulfonylanilino]but-2-enedioate
PubChem CID168565933
Molecular FormulaC13H16N4O6S
Molecular Weight356.36 g/mol
Exact Mass356.08
IUPAC Namedimethyl (E)-2-[4-(diaminomethylideneamino)sulfonylanilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(S(=O)(=O)N=C(N)N)cc1)C(=O)OC
InChIInChI=1S/C13H16N4O6S/c1-22-11(18)7-10(12(19)23-2)16-8-3-5-9(6-4-8)24(20,21)17-13(14)15/h3-7,16H,1-2H3,(H4,14,15,17)/b10-7+
InChIKeyWYTYAFBWKSWMKL-JXMROGBWSA-N
XLogP-0.71
TPSA163.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 5-0.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'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-[di(propan-2-yl)sulfamoyl]anilino]but-2-enedioate
CID 168569517
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-[4-[(2,5-dimethylphenyl)sulfamoyl]anilino]but-2-enedioate
CID 168569316
dimethyl (E)-2-[4-(2-amino-2-oxoethoxy)anilino]but-2-enedioate
CID 168570210
2-chloro-N-[4-(diaminomethylideneamino)sulfonylphenyl]acetamide
CID 2847090
dimethyl (E)-2-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]anilino]but-2-enedioate
CID 168569731
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-methylpropan-2-yl)oxycarbonylamino]anilino]but-2-enedioate
CID 168570010

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[4-(diaminomethylideneamino)sulfonylanilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[4-(diaminomethylideneamino)sulfonylanilino]but-2-enedioate (CID 168565933) is dimethyl (E)-2-[4-(diaminomethylideneamino)sulfonylanilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[4-(diaminomethylideneamino)sulfonylanilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[4-(diaminomethylideneamino)sulfonylanilino]but-2-enedioate is COC(=O)/C=C(/Nc1ccc(S(=O)(=O)N=C(N)N)cc1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[4-(diaminomethylideneamino)sulfonylanilino]but-2-enedioate?
The InChIKey is WYTYAFBWKSWMKL-JXMROGBWSA-N. The full InChI is InChI=1S/C13H16N4O6S/c1-22-11(18)7-10(12(19)23-2)16-8-3-5-9(6-4-8)24(20,21)17-13(14)15/h3-7,16H,1-2H3,(H4,14,15,17)/b10-7+.
What are the key properties of dimethyl (E)-2-[4-(diaminomethylideneamino)sulfonylanilino]but-2-enedioate?
dimethyl (E)-2-[4-(diaminomethylideneamino)sulfonylanilino]but-2-enedioate has a molecular weight of 356.36 g/mol, XLogP of -0.71, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[4-(diaminomethylideneamino)sulfonylanilino]but-2-enedioate is sourced from PubChem (CID 168565933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).