ethyl 2-[(1-methylimidazol-4-yl)sulfonyl-prop-2-enylamino]acetate

C11H17N3O4S — CID 78924674

IUPACethyl 2-[(1-methylimidazol-4-yl)sulfonyl-prop-2-enylamino]acetate
SMILESC=CCN(CC(=O)OCC)S(=O)(=O)c1cn(C)cn1
InChIInChI=1S/C11H17N3O4S/c1-4-6-14(8-11(15)18-5-2)19(16,17)10-7-13(3)9-12-10/h4,7,9H,1,5-6,8H2,2-3H3
InChIKeyHYJVEECJBCRJGC-UHFFFAOYSA-N
MW287.34 g/mol
LogP0.16
Rot. Bonds7

About ethyl 2-[(1-methylimidazol-4-yl)sulfonyl-prop-2-enylamino]acetate

ethyl 2-[(1-methylimidazol-4-yl)sulfonyl-prop-2-enylamino]acetate (PubChem CID 78924674) has the molecular formula C11H17N3O4S and a molecular weight of 287.34 g/mol. Its IUPAC name is ethyl 2-[(1-methylimidazol-4-yl)sulfonyl-prop-2-enylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(1-methylimidazol-4-yl)sulfonyl-prop-2-enylamino]acetate
PubChem CID78924674
Molecular FormulaC11H17N3O4S
Molecular Weight287.34 g/mol
Exact Mass287.09
IUPAC Nameethyl 2-[(1-methylimidazol-4-yl)sulfonyl-prop-2-enylamino]acetate
SMILESC=CCN(CC(=O)OCC)S(=O)(=O)c1cn(C)cn1
InChIInChI=1S/C11H17N3O4S/c1-4-6-14(8-11(15)18-5-2)19(16,17)10-7-13(3)9-12-10/h4,7,9H,1,5-6,8H2,2-3H3
InChIKeyHYJVEECJBCRJGC-UHFFFAOYSA-N
XLogP0.16
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-methylimidazol-4-yl)sulfonyl-prop-2-enylamino]acetate?
The IUPAC name of ethyl 2-[(1-methylimidazol-4-yl)sulfonyl-prop-2-enylamino]acetate (CID 78924674) is ethyl 2-[(1-methylimidazol-4-yl)sulfonyl-prop-2-enylamino]acetate.
What is the SMILES notation for ethyl 2-[(1-methylimidazol-4-yl)sulfonyl-prop-2-enylamino]acetate?
The canonical SMILES for ethyl 2-[(1-methylimidazol-4-yl)sulfonyl-prop-2-enylamino]acetate is C=CCN(CC(=O)OCC)S(=O)(=O)c1cn(C)cn1.
What is the InChIKey of ethyl 2-[(1-methylimidazol-4-yl)sulfonyl-prop-2-enylamino]acetate?
The InChIKey is HYJVEECJBCRJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4S/c1-4-6-14(8-11(15)18-5-2)19(16,17)10-7-13(3)9-12-10/h4,7,9H,1,5-6,8H2,2-3H3.
What are the key properties of ethyl 2-[(1-methylimidazol-4-yl)sulfonyl-prop-2-enylamino]acetate?
ethyl 2-[(1-methylimidazol-4-yl)sulfonyl-prop-2-enylamino]acetate has a molecular weight of 287.34 g/mol, XLogP of 0.16, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-methylimidazol-4-yl)sulfonyl-prop-2-enylamino]acetate is sourced from PubChem (CID 78924674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).