N-[(1R)-2-methylidene-3-oxo-1-phenylbutyl]-2-trimethylsilylethanesulfonamide

C16H25NO3SSi — CID 134925872

IUPACN-[(1R)-2-methylidene-3-oxo-1-phenylbutyl]-2-trimethylsilylethanesulfonamide
SMILESC=C(C(C)=O)[C@H](NS(=O)(=O)CC[Si](C)(C)C)c1ccccc1
InChIInChI=1S/C16H25NO3SSi/c1-13(14(2)18)16(15-9-7-6-8-10-15)17-21(19,20)11-12-22(3,4)5/h6-10,16-17H,1,11-12H2,2-5H3/t16-/m0/s1
InChIKeyKAODHCYUSQMJTP-INIZCTEOSA-N
MW339.53 g/mol
LogP3.13
Rot. Bonds8

About N-[(1R)-2-methylidene-3-oxo-1-phenylbutyl]-2-trimethylsilylethanesulfonamide

N-[(1R)-2-methylidene-3-oxo-1-phenylbutyl]-2-trimethylsilylethanesulfonamide (PubChem CID 134925872) has the molecular formula C16H25NO3SSi and a molecular weight of 339.53 g/mol. Its IUPAC name is N-[(1R)-2-methylidene-3-oxo-1-phenylbutyl]-2-trimethylsilylethanesulfonamide.

Molecular Properties

Compound NameN-[(1R)-2-methylidene-3-oxo-1-phenylbutyl]-2-trimethylsilylethanesulfonamide
PubChem CID134925872
Molecular FormulaC16H25NO3SSi
Molecular Weight339.53 g/mol
Exact Mass339.13
IUPAC NameN-[(1R)-2-methylidene-3-oxo-1-phenylbutyl]-2-trimethylsilylethanesulfonamide
SMILESC=C(C(C)=O)[C@H](NS(=O)(=O)CC[Si](C)(C)C)c1ccccc1
InChIInChI=1S/C16H25NO3SSi/c1-13(14(2)18)16(15-9-7-6-8-10-15)17-21(19,20)11-12-22(3,4)5/h6-10,16-17H,1,11-12H2,2-5H3/t16-/m0/s1
InChIKeyKAODHCYUSQMJTP-INIZCTEOSA-N
XLogP3.13
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 ≤ 53.13
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-[(1R)-2-methylidene-3-oxo-1-phenylbutyl]-2-trimethylsilylethanesulfonamide?
The IUPAC name of N-[(1R)-2-methylidene-3-oxo-1-phenylbutyl]-2-trimethylsilylethanesulfonamide (CID 134925872) is N-[(1R)-2-methylidene-3-oxo-1-phenylbutyl]-2-trimethylsilylethanesulfonamide.
What is the SMILES notation for N-[(1R)-2-methylidene-3-oxo-1-phenylbutyl]-2-trimethylsilylethanesulfonamide?
The canonical SMILES for N-[(1R)-2-methylidene-3-oxo-1-phenylbutyl]-2-trimethylsilylethanesulfonamide is C=C(C(C)=O)[C@H](NS(=O)(=O)CC[Si](C)(C)C)c1ccccc1.
What is the InChIKey of N-[(1R)-2-methylidene-3-oxo-1-phenylbutyl]-2-trimethylsilylethanesulfonamide?
The InChIKey is KAODHCYUSQMJTP-INIZCTEOSA-N. The full InChI is InChI=1S/C16H25NO3SSi/c1-13(14(2)18)16(15-9-7-6-8-10-15)17-21(19,20)11-12-22(3,4)5/h6-10,16-17H,1,11-12H2,2-5H3/t16-/m0/s1.
What are the key properties of N-[(1R)-2-methylidene-3-oxo-1-phenylbutyl]-2-trimethylsilylethanesulfonamide?
N-[(1R)-2-methylidene-3-oxo-1-phenylbutyl]-2-trimethylsilylethanesulfonamide has a molecular weight of 339.53 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-methylidene-3-oxo-1-phenylbutyl]-2-trimethylsilylethanesulfonamide is sourced from PubChem (CID 134925872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).