N-[(1S)-1-[4,5-dibromo-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]but-3-enyl]-2-methylpropane-2-sulfinamide

C17H31Br2N3O2SSi — CID 67355348

IUPACN-[(1S)-1-[4,5-dibromo-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]but-3-enyl]-2-methylpropane-2-sulfinamide
SMILESC=CC[C@H](NS(=O)C(C)(C)C)c1nc(Br)c(Br)n1COCC[Si](C)(C)C
InChIInChI=1S/C17H31Br2N3O2SSi/c1-8-9-13(21-25(23)17(2,3)4)16-20-14(18)15(19)22(16)12-24-10-11-26(5,6)7/h8,13,21H,1,9-12H2,2-7H3/t13-,25?/m0/s1
InChIKeyGWVIUKRNKKJPDB-GLLGCSJKSA-N
MW529.42 g/mol
LogP5.39
Rot. Bonds10

About N-[(1S)-1-[4,5-dibromo-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]but-3-enyl]-2-methylpropane-2-sulfinamide

N-[(1S)-1-[4,5-dibromo-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]but-3-enyl]-2-methylpropane-2-sulfinamide (PubChem CID 67355348) has the molecular formula C17H31Br2N3O2SSi and a molecular weight of 529.42 g/mol. Its IUPAC name is N-[(1S)-1-[4,5-dibromo-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]but-3-enyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(1S)-1-[4,5-dibromo-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]but-3-enyl]-2-methylpropane-2-sulfinamide
PubChem CID67355348
Molecular FormulaC17H31Br2N3O2SSi
Molecular Weight529.42 g/mol
Exact Mass527.03
IUPAC NameN-[(1S)-1-[4,5-dibromo-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]but-3-enyl]-2-methylpropane-2-sulfinamide
SMILESC=CC[C@H](NS(=O)C(C)(C)C)c1nc(Br)c(Br)n1COCC[Si](C)(C)C
InChIInChI=1S/C17H31Br2N3O2SSi/c1-8-9-13(21-25(23)17(2,3)4)16-20-14(18)15(19)22(16)12-24-10-11-26(5,6)7/h8,13,21H,1,9-12H2,2-7H3/t13-,25?/m0/s1
InChIKeyGWVIUKRNKKJPDB-GLLGCSJKSA-N
XLogP5.39
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.42
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4,5-dibromo-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]but-3-enyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(1S)-1-[4,5-dibromo-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]but-3-enyl]-2-methylpropane-2-sulfinamide (CID 67355348) is N-[(1S)-1-[4,5-dibromo-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]but-3-enyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(1S)-1-[4,5-dibromo-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]but-3-enyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(1S)-1-[4,5-dibromo-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]but-3-enyl]-2-methylpropane-2-sulfinamide is C=CC[C@H](NS(=O)C(C)(C)C)c1nc(Br)c(Br)n1COCC[Si](C)(C)C.
What is the InChIKey of N-[(1S)-1-[4,5-dibromo-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]but-3-enyl]-2-methylpropane-2-sulfinamide?
The InChIKey is GWVIUKRNKKJPDB-GLLGCSJKSA-N. The full InChI is InChI=1S/C17H31Br2N3O2SSi/c1-8-9-13(21-25(23)17(2,3)4)16-20-14(18)15(19)22(16)12-24-10-11-26(5,6)7/h8,13,21H,1,9-12H2,2-7H3/t13-,25?/m0/s1.
What are the key properties of N-[(1S)-1-[4,5-dibromo-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]but-3-enyl]-2-methylpropane-2-sulfinamide?
N-[(1S)-1-[4,5-dibromo-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]but-3-enyl]-2-methylpropane-2-sulfinamide has a molecular weight of 529.42 g/mol, XLogP of 5.39, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4,5-dibromo-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]but-3-enyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 67355348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).