[(1R)-1-cyanoethyl] (2S)-2-[(4-acetylphenyl)sulfonylamino]propanoate

C14H16N2O5S — CID 8939367

IUPAC[(1R)-1-cyanoethyl] (2S)-2-[(4-acetylphenyl)sulfonylamino]propanoate
SMILESCC(=O)c1ccc(S(=O)(=O)N[C@@H](C)C(=O)O[C@H](C)C#N)cc1
InChIInChI=1S/C14H16N2O5S/c1-9(8-15)21-14(18)10(2)16-22(19,20)13-6-4-12(5-7-13)11(3)17/h4-7,9-10,16H,1-3H3/t9-,10+/m1/s1
InChIKeyRYCOHVHHKQKAHN-ZJUUUORDSA-N
MW324.36 g/mol
LogP1.01
Rot. Bonds6

About [(1R)-1-cyanoethyl] (2S)-2-[(4-acetylphenyl)sulfonylamino]propanoate

[(1R)-1-cyanoethyl] (2S)-2-[(4-acetylphenyl)sulfonylamino]propanoate (PubChem CID 8939367) has the molecular formula C14H16N2O5S and a molecular weight of 324.36 g/mol. Its IUPAC name is [(1R)-1-cyanoethyl] (2S)-2-[(4-acetylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[(1R)-1-cyanoethyl] (2S)-2-[(4-acetylphenyl)sulfonylamino]propanoate
PubChem CID8939367
Molecular FormulaC14H16N2O5S
Molecular Weight324.36 g/mol
Exact Mass324.08
IUPAC Name[(1R)-1-cyanoethyl] (2S)-2-[(4-acetylphenyl)sulfonylamino]propanoate
SMILESCC(=O)c1ccc(S(=O)(=O)N[C@@H](C)C(=O)O[C@H](C)C#N)cc1
InChIInChI=1S/C14H16N2O5S/c1-9(8-15)21-14(18)10(2)16-22(19,20)13-6-4-12(5-7-13)11(3)17/h4-7,9-10,16H,1-3H3/t9-,10+/m1/s1
InChIKeyRYCOHVHHKQKAHN-ZJUUUORDSA-N
XLogP1.01
TPSA113.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(1R)-1-cyanoethyl] (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 8842046
[(1R)-1-cyanoethyl] (2S)-2-[(4-fluorophenyl)sulfonylamino]propanoate
CID 7609271
4-acetyl-N-(3-oxobutan-2-yl)benzenesulfonamide
CID 64994023
(2S)-2-[(4-acetylphenyl)sulfonylamino]propanoic acid
CID 2080939
[(2R)-1-anilino-1-oxopropan-2-yl] (2S)-2-[(4-acetylphenyl)sulfonylamino]propanoate
CID 8939352
[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl] (2S)-2-[(4-acetylphenyl)sulfonylamino]propanoate
CID 26007765
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (2S)-2-[(4-fluorophenyl)sulfonylamino]propanoate
CID 8936470
[(1R)-1-cyanoethyl] 2-[[4-(propan-2-ylsulfamoyl)benzoyl]amino]acetate
CID 7979620
4-acetyl-N-[(1S)-1-cyclopropylethyl]benzenesulfonamide
CID 8816988
4-acetyl-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 61395312
4-acetyl-N-[(1R)-1-cyclopropylethyl]benzenesulfonamide
CID 8816993
[1-(3-acetylanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]propanoate
CID 42900320

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-cyanoethyl] (2S)-2-[(4-acetylphenyl)sulfonylamino]propanoate?
The IUPAC name of [(1R)-1-cyanoethyl] (2S)-2-[(4-acetylphenyl)sulfonylamino]propanoate (CID 8939367) is [(1R)-1-cyanoethyl] (2S)-2-[(4-acetylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for [(1R)-1-cyanoethyl] (2S)-2-[(4-acetylphenyl)sulfonylamino]propanoate?
The canonical SMILES for [(1R)-1-cyanoethyl] (2S)-2-[(4-acetylphenyl)sulfonylamino]propanoate is CC(=O)c1ccc(S(=O)(=O)N[C@@H](C)C(=O)O[C@H](C)C#N)cc1.
What is the InChIKey of [(1R)-1-cyanoethyl] (2S)-2-[(4-acetylphenyl)sulfonylamino]propanoate?
The InChIKey is RYCOHVHHKQKAHN-ZJUUUORDSA-N. The full InChI is InChI=1S/C14H16N2O5S/c1-9(8-15)21-14(18)10(2)16-22(19,20)13-6-4-12(5-7-13)11(3)17/h4-7,9-10,16H,1-3H3/t9-,10+/m1/s1.
What are the key properties of [(1R)-1-cyanoethyl] (2S)-2-[(4-acetylphenyl)sulfonylamino]propanoate?
[(1R)-1-cyanoethyl] (2S)-2-[(4-acetylphenyl)sulfonylamino]propanoate has a molecular weight of 324.36 g/mol, XLogP of 1.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-cyanoethyl] (2S)-2-[(4-acetylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 8939367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).