2-[[3-(cyanomethyl)phenyl]sulfonyl-ethylamino]propanoic acid

C13H16N2O4S — CID 154782487

IUPAC2-[[3-(cyanomethyl)phenyl]sulfonyl-ethylamino]propanoic acid
SMILESCCN(C(C)C(=O)O)S(=O)(=O)c1cccc(CC#N)c1
InChIInChI=1S/C13H16N2O4S/c1-3-15(10(2)13(16)17)20(18,19)12-6-4-5-11(9-12)7-8-14/h4-6,9-10H,3,7H2,1-2H3,(H,16,17)
InChIKeyNFBKLLVKXWUWFM-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.24
Rot. Bonds6

About 2-[[3-(cyanomethyl)phenyl]sulfonyl-ethylamino]propanoic acid

2-[[3-(cyanomethyl)phenyl]sulfonyl-ethylamino]propanoic acid (PubChem CID 154782487) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 2-[[3-(cyanomethyl)phenyl]sulfonyl-ethylamino]propanoic acid.

Molecular Properties

Compound Name2-[[3-(cyanomethyl)phenyl]sulfonyl-ethylamino]propanoic acid
PubChem CID154782487
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name2-[[3-(cyanomethyl)phenyl]sulfonyl-ethylamino]propanoic acid
SMILESCCN(C(C)C(=O)O)S(=O)(=O)c1cccc(CC#N)c1
InChIInChI=1S/C13H16N2O4S/c1-3-15(10(2)13(16)17)20(18,19)12-6-4-5-11(9-12)7-8-14/h4-6,9-10H,3,7H2,1-2H3,(H,16,17)
InChIKeyNFBKLLVKXWUWFM-UHFFFAOYSA-N
XLogP1.24
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(cyanomethyl)phenyl]sulfonyl-ethylamino]propanoic acid?
The IUPAC name of 2-[[3-(cyanomethyl)phenyl]sulfonyl-ethylamino]propanoic acid (CID 154782487) is 2-[[3-(cyanomethyl)phenyl]sulfonyl-ethylamino]propanoic acid.
What is the SMILES notation for 2-[[3-(cyanomethyl)phenyl]sulfonyl-ethylamino]propanoic acid?
The canonical SMILES for 2-[[3-(cyanomethyl)phenyl]sulfonyl-ethylamino]propanoic acid is CCN(C(C)C(=O)O)S(=O)(=O)c1cccc(CC#N)c1.
What is the InChIKey of 2-[[3-(cyanomethyl)phenyl]sulfonyl-ethylamino]propanoic acid?
The InChIKey is NFBKLLVKXWUWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-3-15(10(2)13(16)17)20(18,19)12-6-4-5-11(9-12)7-8-14/h4-6,9-10H,3,7H2,1-2H3,(H,16,17).
What are the key properties of 2-[[3-(cyanomethyl)phenyl]sulfonyl-ethylamino]propanoic acid?
2-[[3-(cyanomethyl)phenyl]sulfonyl-ethylamino]propanoic acid has a molecular weight of 296.35 g/mol, XLogP of 1.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(cyanomethyl)phenyl]sulfonyl-ethylamino]propanoic acid is sourced from PubChem (CID 154782487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).