4-O-[2-(dimethylsulfamoyl)ethyl] 1-O-methyl (E)-but-2-enedioate

C9H15NO6S — CID 126491780

IUPAC4-O-[2-(dimethylsulfamoyl)ethyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCCS(=O)(=O)N(C)C
InChIInChI=1S/C9H15NO6S/c1-10(2)17(13,14)7-6-16-9(12)5-4-8(11)15-3/h4-5H,6-7H2,1-3H3/b5-4+
InChIKeyGKKYHURTPLSMIX-SNAWJCMRSA-N
MW265.29 g/mol
LogP-0.85
Rot. Bonds6

About 4-O-[2-(dimethylsulfamoyl)ethyl] 1-O-methyl (E)-but-2-enedioate

4-O-[2-(dimethylsulfamoyl)ethyl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 126491780) has the molecular formula C9H15NO6S and a molecular weight of 265.29 g/mol. Its IUPAC name is 4-O-[2-(dimethylsulfamoyl)ethyl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[2-(dimethylsulfamoyl)ethyl] 1-O-methyl (E)-but-2-enedioate
PubChem CID126491780
Molecular FormulaC9H15NO6S
Molecular Weight265.29 g/mol
Exact Mass265.06
IUPAC Name4-O-[2-(dimethylsulfamoyl)ethyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCCS(=O)(=O)N(C)C
InChIInChI=1S/C9H15NO6S/c1-10(2)17(13,14)7-6-16-9(12)5-4-8(11)15-3/h4-5H,6-7H2,1-3H3/b5-4+
InChIKeyGKKYHURTPLSMIX-SNAWJCMRSA-N
XLogP-0.85
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 5-0.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-O-(2-aminoethyl) 1-O-methyl (E)-but-2-enedioate;hydrochloride
CID 176697469
4-O-(3,3-dimethylbutyl) 1-O-methyl (E)-but-2-enedioate
CID 89022294
bis[2-[methyl(methylsulfonyl)amino]ethyl] (E)-but-2-enedioate
CID 90410925
4-O-[3-(4-methoxy-4-oxobut-2-enoyl)oxy-2-oxopropyl] 1-O-methyl but-2-enedioate
CID 123454763
CID 160615105
CID 160615105
4-O-[2-[(2S)-2-amino-3-methylbutanoyl]oxyethyl] 1-O-methyl (E)-but-2-enedioate
CID 90254355
1-O-methyl 4-O-[2-(propanoylamino)ethyl] but-2-enedioate
CID 123859618
1-O-methyl 4-O-(4-oxohexyl) (E)-but-2-enedioate
CID 153005942
but-2-enedioic acid;dimethyl but-2-enedioate
CID 160537834
1-O-methyl 4-O-(trimethylsilylmethyl) (E)-but-2-enedioate
CID 139675883
3-[(Z)-4-oxo-4-(3-sulfopropoxy)but-2-enoyl]oxypropane-1-sulfonic acid
CID 87428104
4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl] 1-O-methyl (Z)-but-2-enedioate
CID 87630975

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-(dimethylsulfamoyl)ethyl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[2-(dimethylsulfamoyl)ethyl] 1-O-methyl (E)-but-2-enedioate (CID 126491780) is 4-O-[2-(dimethylsulfamoyl)ethyl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[2-(dimethylsulfamoyl)ethyl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[2-(dimethylsulfamoyl)ethyl] 1-O-methyl (E)-but-2-enedioate is COC(=O)/C=C/C(=O)OCCS(=O)(=O)N(C)C.
What is the InChIKey of 4-O-[2-(dimethylsulfamoyl)ethyl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is GKKYHURTPLSMIX-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H15NO6S/c1-10(2)17(13,14)7-6-16-9(12)5-4-8(11)15-3/h4-5H,6-7H2,1-3H3/b5-4+.
What are the key properties of 4-O-[2-(dimethylsulfamoyl)ethyl] 1-O-methyl (E)-but-2-enedioate?
4-O-[2-(dimethylsulfamoyl)ethyl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 265.29 g/mol, XLogP of -0.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-(dimethylsulfamoyl)ethyl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 126491780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).