N-[(E)-5-oxo-5-phenylpent-3-en-2-yl]-2-trimethylsilylethanesulfonamide

C16H25NO3SSi — CID 135059571

IUPACN-[(E)-5-oxo-5-phenylpent-3-en-2-yl]-2-trimethylsilylethanesulfonamide
SMILESCC(/C=C/C(=O)c1ccccc1)NS(=O)(=O)CC[Si](C)(C)C
InChIInChI=1S/C16H25NO3SSi/c1-14(17-21(19,20)12-13-22(2,3)4)10-11-16(18)15-8-6-5-7-9-15/h5-11,14,17H,12-13H2,1-4H3/b11-10+
InChIKeyWEEJZRNKRXVPJN-ZHACJKMWSA-N
MW339.53 g/mol
LogP3.07
Rot. Bonds8

About N-[(E)-5-oxo-5-phenylpent-3-en-2-yl]-2-trimethylsilylethanesulfonamide

N-[(E)-5-oxo-5-phenylpent-3-en-2-yl]-2-trimethylsilylethanesulfonamide (PubChem CID 135059571) has the molecular formula C16H25NO3SSi and a molecular weight of 339.53 g/mol. Its IUPAC name is N-[(E)-5-oxo-5-phenylpent-3-en-2-yl]-2-trimethylsilylethanesulfonamide.

Molecular Properties

Compound NameN-[(E)-5-oxo-5-phenylpent-3-en-2-yl]-2-trimethylsilylethanesulfonamide
PubChem CID135059571
Molecular FormulaC16H25NO3SSi
Molecular Weight339.53 g/mol
Exact Mass339.13
IUPAC NameN-[(E)-5-oxo-5-phenylpent-3-en-2-yl]-2-trimethylsilylethanesulfonamide
SMILESCC(/C=C/C(=O)c1ccccc1)NS(=O)(=O)CC[Si](C)(C)C
InChIInChI=1S/C16H25NO3SSi/c1-14(17-21(19,20)12-13-22(2,3)4)10-11-16(18)15-8-6-5-7-9-15/h5-11,14,17H,12-13H2,1-4H3/b11-10+
InChIKeyWEEJZRNKRXVPJN-ZHACJKMWSA-N
XLogP3.07
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.53
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[(E)-3-oxo-3-phenylprop-1-enyl]propanedioate
CID 102177491
N-[(2R)-1-hydroxypropan-2-yl]-2-trimethylsilylethanesulfonamide
CID 117063206
(E)-1-phenyl-3-(propan-2-ylamino)prop-2-en-1-one
CID 23591207
(E)-3-(2-methylpropylamino)-1-phenylprop-2-en-1-one
CID 23591201
(E,4R)-4-methyl-1-phenylnon-2-en-1-one
CID 102273779
(E)-1,4-diphenylhept-2-ene-1,6-dione
CID 12655089
methyl 2-[furan-2-yl-(2-trimethylsilylethylsulfonylamino)methyl]prop-2-enoate
CID 11290925
(Z)-1-phenylpent-2-en-1-one
CID 91998885
3-hydroxy-1-phenylbut-2-en-1-one;bis((E)-3-hydroxy-1-phenylbut-2-en-1-one);iron
CID 135504737
2-(2-methoxyethylsulfonylamino)-3-phenylpropanoic acid
CID 55009884
benzyl (2S)-1-[(2R)-3-hydroxy-2-(2-trimethylsilylethylsulfonylamino)propanoyl]piperidine-2-carboxylate
CID 11762453
3-hydroxy-3-phenyl-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 3102941

Frequently Asked Questions

What is the IUPAC name of N-[(E)-5-oxo-5-phenylpent-3-en-2-yl]-2-trimethylsilylethanesulfonamide?
The IUPAC name of N-[(E)-5-oxo-5-phenylpent-3-en-2-yl]-2-trimethylsilylethanesulfonamide (CID 135059571) is N-[(E)-5-oxo-5-phenylpent-3-en-2-yl]-2-trimethylsilylethanesulfonamide.
What is the SMILES notation for N-[(E)-5-oxo-5-phenylpent-3-en-2-yl]-2-trimethylsilylethanesulfonamide?
The canonical SMILES for N-[(E)-5-oxo-5-phenylpent-3-en-2-yl]-2-trimethylsilylethanesulfonamide is CC(/C=C/C(=O)c1ccccc1)NS(=O)(=O)CC[Si](C)(C)C.
What is the InChIKey of N-[(E)-5-oxo-5-phenylpent-3-en-2-yl]-2-trimethylsilylethanesulfonamide?
The InChIKey is WEEJZRNKRXVPJN-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H25NO3SSi/c1-14(17-21(19,20)12-13-22(2,3)4)10-11-16(18)15-8-6-5-7-9-15/h5-11,14,17H,12-13H2,1-4H3/b11-10+.
What are the key properties of N-[(E)-5-oxo-5-phenylpent-3-en-2-yl]-2-trimethylsilylethanesulfonamide?
N-[(E)-5-oxo-5-phenylpent-3-en-2-yl]-2-trimethylsilylethanesulfonamide has a molecular weight of 339.53 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-5-oxo-5-phenylpent-3-en-2-yl]-2-trimethylsilylethanesulfonamide is sourced from PubChem (CID 135059571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).