ethyl 3-[[4-(cyanomethyl)phenyl]sulfonylamino]propanoate

C13H16N2O4S — CID 79196212

IUPACethyl 3-[[4-(cyanomethyl)phenyl]sulfonylamino]propanoate
SMILESCCOC(=O)CCNS(=O)(=O)c1ccc(CC#N)cc1
InChIInChI=1S/C13H16N2O4S/c1-2-19-13(16)8-10-15-20(17,18)12-5-3-11(4-6-12)7-9-14/h3-6,15H,2,7-8,10H2,1H3
InChIKeyFQAKOAIPIXBQOI-UHFFFAOYSA-N
MW296.35 g/mol
LogP0.98
Rot. Bonds7

About ethyl 3-[[4-(cyanomethyl)phenyl]sulfonylamino]propanoate

ethyl 3-[[4-(cyanomethyl)phenyl]sulfonylamino]propanoate (PubChem CID 79196212) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is ethyl 3-[[4-(cyanomethyl)phenyl]sulfonylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[4-(cyanomethyl)phenyl]sulfonylamino]propanoate
PubChem CID79196212
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Nameethyl 3-[[4-(cyanomethyl)phenyl]sulfonylamino]propanoate
SMILESCCOC(=O)CCNS(=O)(=O)c1ccc(CC#N)cc1
InChIInChI=1S/C13H16N2O4S/c1-2-19-13(16)8-10-15-20(17,18)12-5-3-11(4-6-12)7-9-14/h3-6,15H,2,7-8,10H2,1H3
InChIKeyFQAKOAIPIXBQOI-UHFFFAOYSA-N
XLogP0.98
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[[4-(aminomethyl)phenyl]sulfonylamino]propanoate
CID 69157083
3-[[4-(cyanomethyl)phenyl]sulfonylamino]propanoic acid
CID 79185253
ethyl 3-[(4-fluorophenyl)sulfonylamino]propanoate
CID 3823010
N-butyl-4-(cyanomethyl)benzenesulfonamide
CID 79186452
(4-cyanophenyl)methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 3665647
N-(2-amino-2-ethylbutyl)-4-(cyanomethyl)benzenesulfonamide
CID 75430809
4-(cyanomethyl)-N-hexylbenzenesulfonamide
CID 79195889
N-(2-amino-2-methylpropyl)-4-(cyanomethyl)benzenesulfonamide
CID 113282753
4-(cyanomethyl)-N-(2-iodoethyl)benzenesulfonamide
CID 106442148
4-[[4-(cyanomethyl)phenyl]sulfonylamino]-2-methylbutanoic acid
CID 80540330
ethyl 3-[(6-chloro-3-pyridinyl)sulfonylamino]propanoate
CID 60730690
ethyl 3-[4-[2-(benzenesulfonamido)ethyl]phenyl]propanoate
CID 57249051

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-(cyanomethyl)phenyl]sulfonylamino]propanoate?
The IUPAC name of ethyl 3-[[4-(cyanomethyl)phenyl]sulfonylamino]propanoate (CID 79196212) is ethyl 3-[[4-(cyanomethyl)phenyl]sulfonylamino]propanoate.
What is the SMILES notation for ethyl 3-[[4-(cyanomethyl)phenyl]sulfonylamino]propanoate?
The canonical SMILES for ethyl 3-[[4-(cyanomethyl)phenyl]sulfonylamino]propanoate is CCOC(=O)CCNS(=O)(=O)c1ccc(CC#N)cc1.
What is the InChIKey of ethyl 3-[[4-(cyanomethyl)phenyl]sulfonylamino]propanoate?
The InChIKey is FQAKOAIPIXBQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-2-19-13(16)8-10-15-20(17,18)12-5-3-11(4-6-12)7-9-14/h3-6,15H,2,7-8,10H2,1H3.
What are the key properties of ethyl 3-[[4-(cyanomethyl)phenyl]sulfonylamino]propanoate?
ethyl 3-[[4-(cyanomethyl)phenyl]sulfonylamino]propanoate has a molecular weight of 296.35 g/mol, XLogP of 0.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-(cyanomethyl)phenyl]sulfonylamino]propanoate is sourced from PubChem (CID 79196212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).