bis[2-[methyl(methylsulfonyl)amino]ethyl] (E)-but-2-enedioate

C12H22N2O8S2 — CID 90410925

IUPACbis[2-[methyl(methylsulfonyl)amino]ethyl] (E)-but-2-enedioate
SMILESCN(CCOC(=O)/C=C/C(=O)OCCN(C)S(C)(=O)=O)S(C)(=O)=O
InChIInChI=1S/C12H22N2O8S2/c1-13(23(3,17)18)7-9-21-11(15)5-6-12(16)22-10-8-14(2)24(4,19)20/h5-6H,7-10H2,1-4H3/b6-5+
InChIKeyHLXHDDMZMAWMTA-AATRIKPKSA-N
MW386.45 g/mol
LogP-1.59
Rot. Bonds10

About bis[2-[methyl(methylsulfonyl)amino]ethyl] (E)-but-2-enedioate

bis[2-[methyl(methylsulfonyl)amino]ethyl] (E)-but-2-enedioate (PubChem CID 90410925) has the molecular formula C12H22N2O8S2 and a molecular weight of 386.45 g/mol. Its IUPAC name is bis[2-[methyl(methylsulfonyl)amino]ethyl] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[2-[methyl(methylsulfonyl)amino]ethyl] (E)-but-2-enedioate
PubChem CID90410925
Molecular FormulaC12H22N2O8S2
Molecular Weight386.45 g/mol
Exact Mass386.08
IUPAC Namebis[2-[methyl(methylsulfonyl)amino]ethyl] (E)-but-2-enedioate
SMILESCN(CCOC(=O)/C=C/C(=O)OCCN(C)S(C)(=O)=O)S(C)(=O)=O
InChIInChI=1S/C12H22N2O8S2/c1-13(23(3,17)18)7-9-21-11(15)5-6-12(16)22-10-8-14(2)24(4,19)20/h5-6H,7-10H2,1-4H3/b6-5+
InChIKeyHLXHDDMZMAWMTA-AATRIKPKSA-N
XLogP-1.59
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 5-1.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[2-[methyl(methylsulfonyl)amino]ethyl] (E)-but-2-enedioate?
The IUPAC name of bis[2-[methyl(methylsulfonyl)amino]ethyl] (E)-but-2-enedioate (CID 90410925) is bis[2-[methyl(methylsulfonyl)amino]ethyl] (E)-but-2-enedioate.
What is the SMILES notation for bis[2-[methyl(methylsulfonyl)amino]ethyl] (E)-but-2-enedioate?
The canonical SMILES for bis[2-[methyl(methylsulfonyl)amino]ethyl] (E)-but-2-enedioate is CN(CCOC(=O)/C=C/C(=O)OCCN(C)S(C)(=O)=O)S(C)(=O)=O.
What is the InChIKey of bis[2-[methyl(methylsulfonyl)amino]ethyl] (E)-but-2-enedioate?
The InChIKey is HLXHDDMZMAWMTA-AATRIKPKSA-N. The full InChI is InChI=1S/C12H22N2O8S2/c1-13(23(3,17)18)7-9-21-11(15)5-6-12(16)22-10-8-14(2)24(4,19)20/h5-6H,7-10H2,1-4H3/b6-5+.
What are the key properties of bis[2-[methyl(methylsulfonyl)amino]ethyl] (E)-but-2-enedioate?
bis[2-[methyl(methylsulfonyl)amino]ethyl] (E)-but-2-enedioate has a molecular weight of 386.45 g/mol, XLogP of -1.59, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[methyl(methylsulfonyl)amino]ethyl] (E)-but-2-enedioate is sourced from PubChem (CID 90410925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).