propan-2-yl (2S)-2-[(3-cyanophenyl)sulfonylamino]propanoate

C13H16N2O4S — CID 124588327

IUPACpropan-2-yl (2S)-2-[(3-cyanophenyl)sulfonylamino]propanoate
SMILESCC(C)OC(=O)[C@H](C)NS(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C13H16N2O4S/c1-9(2)19-13(16)10(3)15-20(17,18)12-6-4-5-11(7-12)8-14/h4-7,9-10,15H,1-3H3/t10-/m0/s1
InChIKeyJKXPZWFHIGMJQM-JTQLQIEISA-N
MW296.35 g/mol
LogP1.18
Rot. Bonds5

About propan-2-yl (2S)-2-[(3-cyanophenyl)sulfonylamino]propanoate

propan-2-yl (2S)-2-[(3-cyanophenyl)sulfonylamino]propanoate (PubChem CID 124588327) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[(3-cyanophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[(3-cyanophenyl)sulfonylamino]propanoate
PubChem CID124588327
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Namepropan-2-yl (2S)-2-[(3-cyanophenyl)sulfonylamino]propanoate
SMILESCC(C)OC(=O)[C@H](C)NS(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C13H16N2O4S/c1-9(2)19-13(16)10(3)15-20(17,18)12-6-4-5-11(7-12)8-14/h4-7,9-10,15H,1-3H3/t10-/m0/s1
InChIKeyJKXPZWFHIGMJQM-JTQLQIEISA-N
XLogP1.18
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 ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-cyano-N-(3-oxopentan-2-yl)benzenesulfonamide
CID 64994464
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]propanoate
CID 42900322
N-but-3-en-2-yl-3-cyanobenzenesulfonamide
CID 103750108
3-[(3-cyanophenyl)sulfonylamino]-4-methylpentanoic acid
CID 75496514
2-(benzenesulfonamido)-N-(3-cyanophenyl)propanamide
CID 51143303
3-cyano-N-[(2S)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide
CID 95149605
3-cyano-N-(5-methylhexan-2-yl)benzenesulfonamide
CID 42999377
3-cyano-N-[1-(oxan-4-yl)ethyl]benzenesulfonamide
CID 103768645
N-(2-amino-1-cyclohexylethyl)-3-cyanobenzenesulfonamide
CID 115309375
3-cyano-N-(1-phenylpropan-2-yl)benzenesulfonamide
CID 63010767
3-cyano-N-(4,4,4-trifluorobutan-2-yl)benzenesulfonamide
CID 104854782
3-cyano-N-[1-(2-methylphenyl)ethyl]benzenesulfonamide
CID 42999070

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[(3-cyanophenyl)sulfonylamino]propanoate?
The IUPAC name of propan-2-yl (2S)-2-[(3-cyanophenyl)sulfonylamino]propanoate (CID 124588327) is propan-2-yl (2S)-2-[(3-cyanophenyl)sulfonylamino]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[(3-cyanophenyl)sulfonylamino]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-[(3-cyanophenyl)sulfonylamino]propanoate is CC(C)OC(=O)[C@H](C)NS(=O)(=O)c1cccc(C#N)c1.
What is the InChIKey of propan-2-yl (2S)-2-[(3-cyanophenyl)sulfonylamino]propanoate?
The InChIKey is JKXPZWFHIGMJQM-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-9(2)19-13(16)10(3)15-20(17,18)12-6-4-5-11(7-12)8-14/h4-7,9-10,15H,1-3H3/t10-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[(3-cyanophenyl)sulfonylamino]propanoate?
propan-2-yl (2S)-2-[(3-cyanophenyl)sulfonylamino]propanoate has a molecular weight of 296.35 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[(3-cyanophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 124588327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).