ethyl 2-[[4-(cyanomethyl)phenyl]sulfonyl-ethylamino]acetate

C14H18N2O4S — CID 79186503

IUPACethyl 2-[[4-(cyanomethyl)phenyl]sulfonyl-ethylamino]acetate
SMILESCCOC(=O)CN(CC)S(=O)(=O)c1ccc(CC#N)cc1
InChIInChI=1S/C14H18N2O4S/c1-3-16(11-14(17)20-4-2)21(18,19)13-7-5-12(6-8-13)9-10-15/h5-8H,3-4,9,11H2,1-2H3
InChIKeyIIZPYUWNRKMPSZ-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.33
Rot. Bonds7

About ethyl 2-[[4-(cyanomethyl)phenyl]sulfonyl-ethylamino]acetate

ethyl 2-[[4-(cyanomethyl)phenyl]sulfonyl-ethylamino]acetate (PubChem CID 79186503) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is ethyl 2-[[4-(cyanomethyl)phenyl]sulfonyl-ethylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-(cyanomethyl)phenyl]sulfonyl-ethylamino]acetate
PubChem CID79186503
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Nameethyl 2-[[4-(cyanomethyl)phenyl]sulfonyl-ethylamino]acetate
SMILESCCOC(=O)CN(CC)S(=O)(=O)c1ccc(CC#N)cc1
InChIInChI=1S/C14H18N2O4S/c1-3-16(11-14(17)20-4-2)21(18,19)13-7-5-12(6-8-13)9-10-15/h5-8H,3-4,9,11H2,1-2H3
InChIKeyIIZPYUWNRKMPSZ-UHFFFAOYSA-N
XLogP1.33
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(cyanomethyl)phenyl]-2-[ethyl-(4-methylphenyl)sulfonylamino]acetamide
CID 100798669
ethyl 2-[(3-cyano-4-fluorophenyl)sulfonyl-ethylamino]acetate
CID 63239313
4-(cyanomethyl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide
CID 79387338
2-[benzenesulfonyl(ethyl)amino]-N-[4-(cyanomethyl)phenyl]acetamide
CID 100798933
ethyl 2-[4-(cyanomethyl)-N-naphthalen-2-ylsulfonylanilino]acetate
CID 100533244
4-(cyanomethyl)-N-ethyl-N-prop-2-enylbenzenesulfonamide
CID 113248044
ethyl 2-[[4-(bromomethyl)phenyl]sulfonyl-propylamino]acetate
CID 65482015
2-[(2-amino-2-oxoethyl)-[4-(cyanomethyl)phenyl]sulfonylamino]acetic acid
CID 107435746
ethyl 3-[[4-(cyanomethyl)phenyl]sulfonylamino]propanoate
CID 79196212
ethyl 2-[(4-amino-3-fluorophenyl)sulfonyl-ethylamino]acetate
CID 82844557
2-[[4-(cyanomethyl)phenyl]sulfonyl-methylamino]-N,N-dimethylacetamide
CID 79186471
ethyl 2-[(4-methylphenyl)sulfonyl-(2-oxopropyl)amino]acetate
CID 42874720

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(cyanomethyl)phenyl]sulfonyl-ethylamino]acetate?
The IUPAC name of ethyl 2-[[4-(cyanomethyl)phenyl]sulfonyl-ethylamino]acetate (CID 79186503) is ethyl 2-[[4-(cyanomethyl)phenyl]sulfonyl-ethylamino]acetate.
What is the SMILES notation for ethyl 2-[[4-(cyanomethyl)phenyl]sulfonyl-ethylamino]acetate?
The canonical SMILES for ethyl 2-[[4-(cyanomethyl)phenyl]sulfonyl-ethylamino]acetate is CCOC(=O)CN(CC)S(=O)(=O)c1ccc(CC#N)cc1.
What is the InChIKey of ethyl 2-[[4-(cyanomethyl)phenyl]sulfonyl-ethylamino]acetate?
The InChIKey is IIZPYUWNRKMPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-3-16(11-14(17)20-4-2)21(18,19)13-7-5-12(6-8-13)9-10-15/h5-8H,3-4,9,11H2,1-2H3.
What are the key properties of ethyl 2-[[4-(cyanomethyl)phenyl]sulfonyl-ethylamino]acetate?
ethyl 2-[[4-(cyanomethyl)phenyl]sulfonyl-ethylamino]acetate has a molecular weight of 310.38 g/mol, XLogP of 1.33, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(cyanomethyl)phenyl]sulfonyl-ethylamino]acetate is sourced from PubChem (CID 79186503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).