N-[(1S)-2-methylidene-3-oxo-1-phenylpentyl]-2-trimethylsilylethanesulfonamide

C17H27NO3SSi — CID 134925875

IUPACN-[(1S)-2-methylidene-3-oxo-1-phenylpentyl]-2-trimethylsilylethanesulfonamide
SMILESC=C(C(=O)CC)[C@@H](NS(=O)(=O)CC[Si](C)(C)C)c1ccccc1
InChIInChI=1S/C17H27NO3SSi/c1-6-16(19)14(2)17(15-10-8-7-9-11-15)18-22(20,21)12-13-23(3,4)5/h7-11,17-18H,2,6,12-13H2,1,3-5H3/t17-/m1/s1
InChIKeyQWICGMWTNYWYFY-QGZVFWFLSA-N
MW353.56 g/mol
LogP3.52
Rot. Bonds9

About N-[(1S)-2-methylidene-3-oxo-1-phenylpentyl]-2-trimethylsilylethanesulfonamide

N-[(1S)-2-methylidene-3-oxo-1-phenylpentyl]-2-trimethylsilylethanesulfonamide (PubChem CID 134925875) has the molecular formula C17H27NO3SSi and a molecular weight of 353.56 g/mol. Its IUPAC name is N-[(1S)-2-methylidene-3-oxo-1-phenylpentyl]-2-trimethylsilylethanesulfonamide.

Molecular Properties

Compound NameN-[(1S)-2-methylidene-3-oxo-1-phenylpentyl]-2-trimethylsilylethanesulfonamide
PubChem CID134925875
Molecular FormulaC17H27NO3SSi
Molecular Weight353.56 g/mol
Exact Mass353.15
IUPAC NameN-[(1S)-2-methylidene-3-oxo-1-phenylpentyl]-2-trimethylsilylethanesulfonamide
SMILESC=C(C(=O)CC)[C@@H](NS(=O)(=O)CC[Si](C)(C)C)c1ccccc1
InChIInChI=1S/C17H27NO3SSi/c1-6-16(19)14(2)17(15-10-8-7-9-11-15)18-22(20,21)12-13-23(3,4)5/h7-11,17-18H,2,6,12-13H2,1,3-5H3/t17-/m1/s1
InChIKeyQWICGMWTNYWYFY-QGZVFWFLSA-N
XLogP3.52
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.56
LogP ≤ 53.52
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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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-methylidene-3-oxo-1-phenylpentyl]-2-trimethylsilylethanesulfonamide?
The IUPAC name of N-[(1S)-2-methylidene-3-oxo-1-phenylpentyl]-2-trimethylsilylethanesulfonamide (CID 134925875) is N-[(1S)-2-methylidene-3-oxo-1-phenylpentyl]-2-trimethylsilylethanesulfonamide.
What is the SMILES notation for N-[(1S)-2-methylidene-3-oxo-1-phenylpentyl]-2-trimethylsilylethanesulfonamide?
The canonical SMILES for N-[(1S)-2-methylidene-3-oxo-1-phenylpentyl]-2-trimethylsilylethanesulfonamide is C=C(C(=O)CC)[C@@H](NS(=O)(=O)CC[Si](C)(C)C)c1ccccc1.
What is the InChIKey of N-[(1S)-2-methylidene-3-oxo-1-phenylpentyl]-2-trimethylsilylethanesulfonamide?
The InChIKey is QWICGMWTNYWYFY-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H27NO3SSi/c1-6-16(19)14(2)17(15-10-8-7-9-11-15)18-22(20,21)12-13-23(3,4)5/h7-11,17-18H,2,6,12-13H2,1,3-5H3/t17-/m1/s1.
What are the key properties of N-[(1S)-2-methylidene-3-oxo-1-phenylpentyl]-2-trimethylsilylethanesulfonamide?
N-[(1S)-2-methylidene-3-oxo-1-phenylpentyl]-2-trimethylsilylethanesulfonamide has a molecular weight of 353.56 g/mol, XLogP of 3.52, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-methylidene-3-oxo-1-phenylpentyl]-2-trimethylsilylethanesulfonamide is sourced from PubChem (CID 134925875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).