ethyl 2-[(3-cyano-4-fluorophenyl)sulfonyl-ethylamino]acetate

C13H15FN2O4S — CID 63239313

IUPACethyl 2-[(3-cyano-4-fluorophenyl)sulfonyl-ethylamino]acetate
SMILESCCOC(=O)CN(CC)S(=O)(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C13H15FN2O4S/c1-3-16(9-13(17)20-4-2)21(18,19)11-5-6-12(14)10(7-11)8-15/h5-7H,3-4,9H2,1-2H3
InChIKeyMLWBWULLGAQBGJ-UHFFFAOYSA-N
MW314.34 g/mol
LogP1.27
Rot. Bonds6

About ethyl 2-[(3-cyano-4-fluorophenyl)sulfonyl-ethylamino]acetate

ethyl 2-[(3-cyano-4-fluorophenyl)sulfonyl-ethylamino]acetate (PubChem CID 63239313) has the molecular formula C13H15FN2O4S and a molecular weight of 314.34 g/mol. Its IUPAC name is ethyl 2-[(3-cyano-4-fluorophenyl)sulfonyl-ethylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(3-cyano-4-fluorophenyl)sulfonyl-ethylamino]acetate
PubChem CID63239313
Molecular FormulaC13H15FN2O4S
Molecular Weight314.34 g/mol
Exact Mass314.07
IUPAC Nameethyl 2-[(3-cyano-4-fluorophenyl)sulfonyl-ethylamino]acetate
SMILESCCOC(=O)CN(CC)S(=O)(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C13H15FN2O4S/c1-3-16(9-13(17)20-4-2)21(18,19)11-5-6-12(14)10(7-11)8-15/h5-7H,3-4,9H2,1-2H3
InChIKeyMLWBWULLGAQBGJ-UHFFFAOYSA-N
XLogP1.27
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[(4-amino-3-fluorophenyl)sulfonyl-ethylamino]acetate
CID 82844557
ethyl 2-[[4-(cyanomethyl)phenyl]sulfonyl-ethylamino]acetate
CID 79186503
2-[(3-cyano-4-fluorophenyl)sulfonyl-propan-2-ylamino]acetamide
CID 63239746
ethyl 2-[(2,6-difluorophenyl)sulfonyl-ethylamino]acetate
CID 61012274
3-cyano-N-ethyl-4-fluoro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106607931
2-[(3-cyano-4-fluorophenyl)sulfonyl-methylamino]butanoic acid
CID 63288354
3-cyano-4-fluoro-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 107479743
2-[[3-(aminomethyl)-4-fluorophenyl]sulfonyl-ethylamino]-N,N-dimethylacetamide
CID 63288245
ethyl 2-[(3,4-difluorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]acetate
CID 3855455
ethyl 2-[benzyl-(3-cyanophenyl)sulfonylamino]acetate
CID 3854313
3-cyano-4-fluoro-N-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 63235864
3-cyano-4-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methylbenzenesulfonamide
CID 115902750

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-cyano-4-fluorophenyl)sulfonyl-ethylamino]acetate?
The IUPAC name of ethyl 2-[(3-cyano-4-fluorophenyl)sulfonyl-ethylamino]acetate (CID 63239313) is ethyl 2-[(3-cyano-4-fluorophenyl)sulfonyl-ethylamino]acetate.
What is the SMILES notation for ethyl 2-[(3-cyano-4-fluorophenyl)sulfonyl-ethylamino]acetate?
The canonical SMILES for ethyl 2-[(3-cyano-4-fluorophenyl)sulfonyl-ethylamino]acetate is CCOC(=O)CN(CC)S(=O)(=O)c1ccc(F)c(C#N)c1.
What is the InChIKey of ethyl 2-[(3-cyano-4-fluorophenyl)sulfonyl-ethylamino]acetate?
The InChIKey is MLWBWULLGAQBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O4S/c1-3-16(9-13(17)20-4-2)21(18,19)11-5-6-12(14)10(7-11)8-15/h5-7H,3-4,9H2,1-2H3.
What are the key properties of ethyl 2-[(3-cyano-4-fluorophenyl)sulfonyl-ethylamino]acetate?
ethyl 2-[(3-cyano-4-fluorophenyl)sulfonyl-ethylamino]acetate has a molecular weight of 314.34 g/mol, XLogP of 1.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-cyano-4-fluorophenyl)sulfonyl-ethylamino]acetate is sourced from PubChem (CID 63239313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).