[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate

C14H15ClN2O5S — CID 8841962

IUPAC[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
SMILESC#CCNC(=O)COC(=O)[C@H](C)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H15ClN2O5S/c1-3-8-16-13(18)9-22-14(19)10(2)17-23(20,21)12-6-4-11(15)5-7-12/h1,4-7,10,17H,8-9H2,2H3,(H,16,18)/t10-/m0/s1
InChIKeyPAWAJYALTAMDRM-JTQLQIEISA-N
MW358.80 g/mol
LogP0.30
Rot. Bonds7

About [2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate

[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate (PubChem CID 8841962) has the molecular formula C14H15ClN2O5S and a molecular weight of 358.80 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
PubChem CID8841962
Molecular FormulaC14H15ClN2O5S
Molecular Weight358.80 g/mol
Exact Mass358.04
IUPAC Name[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
SMILESC#CCNC(=O)COC(=O)[C@H](C)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H15ClN2O5S/c1-3-8-16-13(18)9-22-14(19)10(2)17-23(20,21)12-6-4-11(15)5-7-12/h1,4-7,10,17H,8-9H2,2H3,(H,16,18)/t10-/m0/s1
InChIKeyPAWAJYALTAMDRM-JTQLQIEISA-N
XLogP0.30
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.80
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(methylamino)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 8841754
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 8841972
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 8841863
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 26236779
[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 8848989
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 8841947
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 8841930
[2-[4-(dimethylamino)anilino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 2448249
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 8841795
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 11934055
[2-oxo-2-(propylamino)ethyl] 2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 5026119
[2-(3-ethylanilino)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 55927791

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate?
The IUPAC name of [2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate (CID 8841962) is [2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate is C#CCNC(=O)COC(=O)[C@H](C)NS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate?
The InChIKey is PAWAJYALTAMDRM-JTQLQIEISA-N. The full InChI is InChI=1S/C14H15ClN2O5S/c1-3-8-16-13(18)9-22-14(19)10(2)17-23(20,21)12-6-4-11(15)5-7-12/h1,4-7,10,17H,8-9H2,2H3,(H,16,18)/t10-/m0/s1.
What are the key properties of [2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate?
[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate has a molecular weight of 358.80 g/mol, XLogP of 0.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 8841962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).