ethyl 2-[[benzenesulfonyl(cyano)methylidene]amino]oxyacetate

C12H12N2O5S — CID 169099140

IUPACethyl 2-[[benzenesulfonyl(cyano)methylidene]amino]oxyacetate
SMILESCCOC(=O)CON=C(C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H12N2O5S/c1-2-18-12(15)9-19-14-11(8-13)20(16,17)10-6-4-3-5-7-10/h3-7H,2,9H2,1H3
InChIKeyYPWFHYBJMSKRML-UHFFFAOYSA-N
MW296.30 g/mol
LogP0.88
Rot. Bonds5

About ethyl 2-[[benzenesulfonyl(cyano)methylidene]amino]oxyacetate

ethyl 2-[[benzenesulfonyl(cyano)methylidene]amino]oxyacetate (PubChem CID 169099140) has the molecular formula C12H12N2O5S and a molecular weight of 296.30 g/mol. Its IUPAC name is ethyl 2-[[benzenesulfonyl(cyano)methylidene]amino]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[[benzenesulfonyl(cyano)methylidene]amino]oxyacetate
PubChem CID169099140
Molecular FormulaC12H12N2O5S
Molecular Weight296.30 g/mol
Exact Mass296.05
IUPAC Nameethyl 2-[[benzenesulfonyl(cyano)methylidene]amino]oxyacetate
SMILESCCOC(=O)CON=C(C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H12N2O5S/c1-2-18-12(15)9-19-14-11(8-13)20(16,17)10-6-4-3-5-7-10/h3-7H,2,9H2,1H3
InChIKeyYPWFHYBJMSKRML-UHFFFAOYSA-N
XLogP0.88
TPSA105.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(E)-[1,3-benzothiazol-2-yl(cyano)methylidene]amino]oxyacetate
CID 166628427
ethyl 2-phenylsulfonothioyloxyacetate
CID 23464249
ethyl 4-(benzenesulfonyl)-4-cyano-3,3-dimethylbutanoate
CID 11130669
ethyl 4-[2-(benzenesulfonyl)ethylsulfanyl]butanoate
CID 101023034
ethyl 4,4-dicyano-3-phenylbut-3-enoate
CID 10514187
ethyl 2-[4-(benzenesulfonamido)phenoxy]acetate
CID 23470984
ethyl benzenesulfonylmethanimidate
CID 20849990
ethyl 3-amino-3-(benzenesulfonylhydrazinylidene)propanoate
CID 5192357
ethyl 2-phenylacetate;hydrate
CID 141257001
ethyl 2-(benzenesulfonyl)-2-(phenylhydrazinylidene)acetate
CID 794239
CID 174637974
CID 174637974
ethyl 2-[[10-(2-ethoxy-2-oxoethoxy)imino-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenylidene]amino]oxyacetate
CID 88630522

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[benzenesulfonyl(cyano)methylidene]amino]oxyacetate?
The IUPAC name of ethyl 2-[[benzenesulfonyl(cyano)methylidene]amino]oxyacetate (CID 169099140) is ethyl 2-[[benzenesulfonyl(cyano)methylidene]amino]oxyacetate.
What is the SMILES notation for ethyl 2-[[benzenesulfonyl(cyano)methylidene]amino]oxyacetate?
The canonical SMILES for ethyl 2-[[benzenesulfonyl(cyano)methylidene]amino]oxyacetate is CCOC(=O)CON=C(C#N)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 2-[[benzenesulfonyl(cyano)methylidene]amino]oxyacetate?
The InChIKey is YPWFHYBJMSKRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5S/c1-2-18-12(15)9-19-14-11(8-13)20(16,17)10-6-4-3-5-7-10/h3-7H,2,9H2,1H3.
What are the key properties of ethyl 2-[[benzenesulfonyl(cyano)methylidene]amino]oxyacetate?
ethyl 2-[[benzenesulfonyl(cyano)methylidene]amino]oxyacetate has a molecular weight of 296.30 g/mol, XLogP of 0.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[benzenesulfonyl(cyano)methylidene]amino]oxyacetate is sourced from PubChem (CID 169099140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).