N-[[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide

C22H31NO5S2Si — CID 10504946

IUPACN-[[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=S(=O)(c2ccccc2)[C@H]2O[C@@H]2CO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C22H31NO5S2Si/c1-17-12-14-19(15-13-17)30(25,26)23-29(24,18-10-8-7-9-11-18)21-20(28-21)16-27-31(5,6)22(2,3)4/h7-15,20-21H,16H2,1-6H3/t20-,21-,29?/m1/s1
InChIKeyCJIUENFPCCGIKY-LYJBJCQPSA-N
MW481.71 g/mol
LogP4.96
Rot. Bonds7

About N-[[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide

N-[[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide (PubChem CID 10504946) has the molecular formula C22H31NO5S2Si and a molecular weight of 481.71 g/mol. Its IUPAC name is N-[[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide
PubChem CID10504946
Molecular FormulaC22H31NO5S2Si
Molecular Weight481.71 g/mol
Exact Mass481.14
IUPAC NameN-[[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=S(=O)(c2ccccc2)[C@H]2O[C@@H]2CO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C22H31NO5S2Si/c1-17-12-14-19(15-13-17)30(25,26)23-29(24,18-10-8-7-9-11-18)21-20(28-21)16-27-31(5,6)22(2,3)4/h7-15,20-21H,16H2,1-6H3/t20-,21-,29?/m1/s1
InChIKeyCJIUENFPCCGIKY-LYJBJCQPSA-N
XLogP4.96
TPSA85.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.71
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

N-[[(2R,3R)-3-butyloxiran-2-yl]-oxo-phenyl-lambda6-sulfanylidene]-4-methylbenzenesulfonamide
CID 10810595
N-[[(2R,3R)-3-heptyloxiran-2-yl]-oxo-phenyl-lambda6-sulfanylidene]-4-methylbenzenesulfonamide
CID 10836646
tert-butyl-[(1S)-1-[(2S,3R)-3-[(S)-(4-methylphenyl)sulfinyl]oxiran-2-yl]ethoxy]-diphenylsilane
CID 10983467
tert-butyl-[[(2S,3R)-2-methyl-3-(4-methylphenyl)sulfonyloxiran-2-yl]methoxy]-diphenylsilane
CID 10994473
N-[[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-cyclohexyl-lambda4-sulfanylidene]-4-methylbenzenesulfonamide
CID 102398647
1,2-Bis(tosyloxy)-3-(t-butylmethylsilyloxy)propane
CID 129760004
[(E)-2-[N-[tert-butyl(dimethyl)silyl]-S-phenylsulfonimidoyl]ethenyl] 4-methylbenzenesulfonate
CID 134879254
2,5-Bis[(4-methylphenyl)sulfonylmethyl]-1,4-dioxane
CID 346771
4-methyl-N-[oxo-phenyl-[(2S,3R)-3-propan-2-yloxiran-2-yl]-lambda6-sulfanylidene]benzenesulfonamide
CID 10317590
[(2R,3R)-3-(benzenesulfonyl)-3-[(E)-3-phenylprop-2-enyl]oxiran-2-yl]methoxy-tert-butyl-dimethylsilane
CID 10388772
tert-butyl-[(2S)-4-(4-methylphenyl)sulfonyl-2-[(1S)-1-[(2R)-oxiran-2-yl]propoxy]butoxy]-diphenylsilane
CID 10626812
Tert-butyl-dimethyl-[3-[(4-methylphenyl)sulfonylmethyl]oxiran-2-yl]silane
CID 12154198

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide?
The IUPAC name of N-[[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide (CID 10504946) is N-[[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N=S(=O)(c2ccccc2)[C@H]2O[C@@H]2CO[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of N-[[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide?
The InChIKey is CJIUENFPCCGIKY-LYJBJCQPSA-N. The full InChI is InChI=1S/C22H31NO5S2Si/c1-17-12-14-19(15-13-17)30(25,26)23-29(24,18-10-8-7-9-11-18)21-20(28-21)16-27-31(5,6)22(2,3)4/h7-15,20-21H,16H2,1-6H3/t20-,21-,29?/m1/s1.
What are the key properties of N-[[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide?
N-[[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide has a molecular weight of 481.71 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide is sourced from PubChem (CID 10504946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).