ethyl 2-[(4-cyano-3-methylphenyl)sulfonylamino]propanoate

C13H16N2O4S — CID 106833128

IUPACethyl 2-[(4-cyano-3-methylphenyl)sulfonylamino]propanoate
SMILESCCOC(=O)C(C)NS(=O)(=O)c1ccc(C#N)c(C)c1
InChIInChI=1S/C13H16N2O4S/c1-4-19-13(16)10(3)15-20(17,18)12-6-5-11(8-14)9(2)7-12/h5-7,10,15H,4H2,1-3H3
InChIKeyOPYKMFXDBLMIDP-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.10
Rot. Bonds5

About ethyl 2-[(4-cyano-3-methylphenyl)sulfonylamino]propanoate

ethyl 2-[(4-cyano-3-methylphenyl)sulfonylamino]propanoate (PubChem CID 106833128) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is ethyl 2-[(4-cyano-3-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Nameethyl 2-[(4-cyano-3-methylphenyl)sulfonylamino]propanoate
PubChem CID106833128
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Nameethyl 2-[(4-cyano-3-methylphenyl)sulfonylamino]propanoate
SMILESCCOC(=O)C(C)NS(=O)(=O)c1ccc(C#N)c(C)c1
InChIInChI=1S/C13H16N2O4S/c1-4-19-13(16)10(3)15-20(17,18)12-6-5-11(8-14)9(2)7-12/h5-7,10,15H,4H2,1-3H3
InChIKeyOPYKMFXDBLMIDP-UHFFFAOYSA-N
XLogP1.10
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-cyano-3-methyl-N-octan-2-ylbenzenesulfonamide
CID 106919751
methyl (2S)-2-[(3-chloro-4-cyanophenyl)sulfonylamino]propanoate
CID 87040378
N-(1-amino-4-methylpentan-2-yl)-4-cyano-3-methylbenzenesulfonamide
CID 106920558
ethyl 2-[(4-amino-3-fluorophenyl)sulfonylamino]propanoate
CID 82844635
ethyl 2-[(3-amino-4-fluorophenyl)sulfonylamino]propanoate
CID 61498116
methyl 2-[(3-cyano-4-fluorophenyl)sulfonylamino]propanoate
CID 63288587
4-cyano-N-(1-cyclopentylethyl)-3-methylbenzenesulfonamide
CID 106833286
ethyl 2-[(4-chloro-3-nitrophenyl)sulfonylamino]propanoate
CID 61499300
4-cyano-N,3-dimethylbenzenesulfonamide
CID 106832880
(2S)-2-[(4-cyano-3-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 106831491
2-[(4-cyano-3-methylphenyl)sulfonylamino]-2-methylpropanamide
CID 106833125
4-cyano-3-methyl-N-octylbenzenesulfonamide
CID 106919852

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-cyano-3-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of ethyl 2-[(4-cyano-3-methylphenyl)sulfonylamino]propanoate (CID 106833128) is ethyl 2-[(4-cyano-3-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for ethyl 2-[(4-cyano-3-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for ethyl 2-[(4-cyano-3-methylphenyl)sulfonylamino]propanoate is CCOC(=O)C(C)NS(=O)(=O)c1ccc(C#N)c(C)c1.
What is the InChIKey of ethyl 2-[(4-cyano-3-methylphenyl)sulfonylamino]propanoate?
The InChIKey is OPYKMFXDBLMIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-4-19-13(16)10(3)15-20(17,18)12-6-5-11(8-14)9(2)7-12/h5-7,10,15H,4H2,1-3H3.
What are the key properties of ethyl 2-[(4-cyano-3-methylphenyl)sulfonylamino]propanoate?
ethyl 2-[(4-cyano-3-methylphenyl)sulfonylamino]propanoate has a molecular weight of 296.35 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-cyano-3-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 106833128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).