methyl 2-[[(E)-2-cyano-2-[(E)-1-cyano-2-[(2-methoxy-2-oxoethyl)amino]ethenyl]sulfonylethenyl]amino]acetate

C12H14N4O6S — CID 14200491

IUPACmethyl 2-[[(E)-2-cyano-2-[(E)-1-cyano-2-[(2-methoxy-2-oxoethyl)amino]ethenyl]sulfonylethenyl]amino]acetate
SMILESCOC(=O)CN/C=C(\C#N)S(=O)(=O)/C(C#N)=C/NCC(=O)OC
InChIInChI=1S/C12H14N4O6S/c1-21-11(17)7-15-5-9(3-13)23(19,20)10(4-14)6-16-8-12(18)22-2/h5-6,15-16H,7-8H2,1-2H3/b9-5+,10-6+
InChIKeyOENAAHRSNHQXTN-NXZHAISVSA-N
MW342.33 g/mol
LogP-1.34
Rot. Bonds8

About methyl 2-[[(E)-2-cyano-2-[(E)-1-cyano-2-[(2-methoxy-2-oxoethyl)amino]ethenyl]sulfonylethenyl]amino]acetate

methyl 2-[[(E)-2-cyano-2-[(E)-1-cyano-2-[(2-methoxy-2-oxoethyl)amino]ethenyl]sulfonylethenyl]amino]acetate (PubChem CID 14200491) has the molecular formula C12H14N4O6S and a molecular weight of 342.33 g/mol. Its IUPAC name is methyl 2-[[(E)-2-cyano-2-[(E)-1-cyano-2-[(2-methoxy-2-oxoethyl)amino]ethenyl]sulfonylethenyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(E)-2-cyano-2-[(E)-1-cyano-2-[(2-methoxy-2-oxoethyl)amino]ethenyl]sulfonylethenyl]amino]acetate
PubChem CID14200491
Molecular FormulaC12H14N4O6S
Molecular Weight342.33 g/mol
Exact Mass342.06
IUPAC Namemethyl 2-[[(E)-2-cyano-2-[(E)-1-cyano-2-[(2-methoxy-2-oxoethyl)amino]ethenyl]sulfonylethenyl]amino]acetate
SMILESCOC(=O)CN/C=C(\C#N)S(=O)(=O)/C(C#N)=C/NCC(=O)OC
InChIInChI=1S/C12H14N4O6S/c1-21-11(17)7-15-5-9(3-13)23(19,20)10(4-14)6-16-8-12(18)22-2/h5-6,15-16H,7-8H2,1-2H3/b9-5+,10-6+
InChIKeyOENAAHRSNHQXTN-NXZHAISVSA-N
XLogP-1.34
TPSA158.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 5-1.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-2-cyano-2-[(E)-1-cyano-2-[(2-methoxy-2-oxoethyl)amino]ethenyl]sulfonylethenyl]amino]acetate?
The IUPAC name of methyl 2-[[(E)-2-cyano-2-[(E)-1-cyano-2-[(2-methoxy-2-oxoethyl)amino]ethenyl]sulfonylethenyl]amino]acetate (CID 14200491) is methyl 2-[[(E)-2-cyano-2-[(E)-1-cyano-2-[(2-methoxy-2-oxoethyl)amino]ethenyl]sulfonylethenyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(E)-2-cyano-2-[(E)-1-cyano-2-[(2-methoxy-2-oxoethyl)amino]ethenyl]sulfonylethenyl]amino]acetate?
The canonical SMILES for methyl 2-[[(E)-2-cyano-2-[(E)-1-cyano-2-[(2-methoxy-2-oxoethyl)amino]ethenyl]sulfonylethenyl]amino]acetate is COC(=O)CN/C=C(\C#N)S(=O)(=O)/C(C#N)=C/NCC(=O)OC.
What is the InChIKey of methyl 2-[[(E)-2-cyano-2-[(E)-1-cyano-2-[(2-methoxy-2-oxoethyl)amino]ethenyl]sulfonylethenyl]amino]acetate?
The InChIKey is OENAAHRSNHQXTN-NXZHAISVSA-N. The full InChI is InChI=1S/C12H14N4O6S/c1-21-11(17)7-15-5-9(3-13)23(19,20)10(4-14)6-16-8-12(18)22-2/h5-6,15-16H,7-8H2,1-2H3/b9-5+,10-6+.
What are the key properties of methyl 2-[[(E)-2-cyano-2-[(E)-1-cyano-2-[(2-methoxy-2-oxoethyl)amino]ethenyl]sulfonylethenyl]amino]acetate?
methyl 2-[[(E)-2-cyano-2-[(E)-1-cyano-2-[(2-methoxy-2-oxoethyl)amino]ethenyl]sulfonylethenyl]amino]acetate has a molecular weight of 342.33 g/mol, XLogP of -1.34, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-2-cyano-2-[(E)-1-cyano-2-[(2-methoxy-2-oxoethyl)amino]ethenyl]sulfonylethenyl]amino]acetate is sourced from PubChem (CID 14200491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).