dimethyl (E)-2-[5-(methanesulfonamido)-2-methylanilino]but-2-enedioate

C14H18N2O6S — CID 168570389

IUPACdimethyl (E)-2-[5-(methanesulfonamido)-2-methylanilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cc(NS(C)(=O)=O)ccc1C)C(=O)OC
InChIInChI=1S/C14H18N2O6S/c1-9-5-6-10(16-23(4,19)20)7-11(9)15-12(14(18)22-3)8-13(17)21-2/h5-8,15-16H,1-4H3/b12-8+
InChIKeyWSILUDRKWOXVRC-XYOKQWHBSA-N
MW342.37 g/mol
LogP1.01
Rot. Bonds6

About dimethyl (E)-2-[5-(methanesulfonamido)-2-methylanilino]but-2-enedioate

dimethyl (E)-2-[5-(methanesulfonamido)-2-methylanilino]but-2-enedioate (PubChem CID 168570389) has the molecular formula C14H18N2O6S and a molecular weight of 342.37 g/mol. Its IUPAC name is dimethyl (E)-2-[5-(methanesulfonamido)-2-methylanilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[5-(methanesulfonamido)-2-methylanilino]but-2-enedioate
PubChem CID168570389
Molecular FormulaC14H18N2O6S
Molecular Weight342.37 g/mol
Exact Mass342.09
IUPAC Namedimethyl (E)-2-[5-(methanesulfonamido)-2-methylanilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cc(NS(C)(=O)=O)ccc1C)C(=O)OC
InChIInChI=1S/C14H18N2O6S/c1-9-5-6-10(16-23(4,19)20)7-11(9)15-12(14(18)22-3)8-13(17)21-2/h5-8,15-16H,1-4H3/b12-8+
InChIKeyWSILUDRKWOXVRC-XYOKQWHBSA-N
XLogP1.01
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 51.01
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-(methanesulfonamido)-3-methoxyanilino]but-2-enedioate
CID 168565971
dimethyl (E)-2-[4-methyl-3-(2-methylpropanoylamino)anilino]but-2-enedioate
CID 168567362
dimethyl (E)-2-[4-[(2,5-dimethylphenyl)sulfamoyl]anilino]but-2-enedioate
CID 168569316
dimethyl (E)-2-(4-sulfamoylanilino)but-2-enedioate
CID 168565932
dimethyl (E)-2-[(6-methyl-2,1,3-benzothiadiazol-5-yl)amino]but-2-enedioate
CID 168568282
dimethyl (E)-2-(3-acetamido-4-fluoroanilino)but-2-enedioate
CID 168566313
dimethyl (E)-2-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]anilino]but-2-enedioate
CID 168569731
dimethyl (E)-2-[3-methyl-4-(2-methylpropanoylamino)anilino]but-2-enedioate
CID 168567244
2-chloro-N-[3-(methanesulfonamido)-4-methylphenyl]acetamide
CID 166404140
dimethyl (E)-2-(2-chloro-5-methylanilino)but-2-enedioate
CID 168570702
dimethyl (Z)-2-(3,4-dichloroanilino)but-2-enedioate
CID 22301916
methyl (E)-3-[3-(methanesulfonamido)-4-methylphenyl]prop-2-enoate
CID 59878672

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[5-(methanesulfonamido)-2-methylanilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[5-(methanesulfonamido)-2-methylanilino]but-2-enedioate (CID 168570389) is dimethyl (E)-2-[5-(methanesulfonamido)-2-methylanilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[5-(methanesulfonamido)-2-methylanilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[5-(methanesulfonamido)-2-methylanilino]but-2-enedioate is COC(=O)/C=C(/Nc1cc(NS(C)(=O)=O)ccc1C)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[5-(methanesulfonamido)-2-methylanilino]but-2-enedioate?
The InChIKey is WSILUDRKWOXVRC-XYOKQWHBSA-N. The full InChI is InChI=1S/C14H18N2O6S/c1-9-5-6-10(16-23(4,19)20)7-11(9)15-12(14(18)22-3)8-13(17)21-2/h5-8,15-16H,1-4H3/b12-8+.
What are the key properties of dimethyl (E)-2-[5-(methanesulfonamido)-2-methylanilino]but-2-enedioate?
dimethyl (E)-2-[5-(methanesulfonamido)-2-methylanilino]but-2-enedioate has a molecular weight of 342.37 g/mol, XLogP of 1.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[5-(methanesulfonamido)-2-methylanilino]but-2-enedioate is sourced from PubChem (CID 168570389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).