(1S,5R)-6-(4-methylphenyl)sulfonyl-3,3-diphenyl-6-aza-3-silabicyclo[3.1.0]hexane

C23H23NO2SSi — CID 101095697

IUPAC(1S,5R)-6-(4-methylphenyl)sulfonyl-3,3-diphenyl-6-aza-3-silabicyclo[3.1.0]hexane
SMILESCc1ccc(S(=O)(=O)N2[C@@H]3C[Si](c4ccccc4)(c4ccccc4)C[C@@H]32)cc1
InChIInChI=1S/C23H23NO2SSi/c1-18-12-14-19(15-13-18)27(25,26)24-22-16-28(17-23(22)24,20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15,22-23H,16-17H2,1H3/t22-,23+,24?
InChIKeyGPIHDERJSBQUPX-VSGJHWFKSA-N
MW405.60 g/mol
LogP3.01
Rot. Bonds4

About (1S,5R)-6-(4-methylphenyl)sulfonyl-3,3-diphenyl-6-aza-3-silabicyclo[3.1.0]hexane

(1S,5R)-6-(4-methylphenyl)sulfonyl-3,3-diphenyl-6-aza-3-silabicyclo[3.1.0]hexane (PubChem CID 101095697) has the molecular formula C23H23NO2SSi and a molecular weight of 405.60 g/mol. Its IUPAC name is (1S,5R)-6-(4-methylphenyl)sulfonyl-3,3-diphenyl-6-aza-3-silabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S,5R)-6-(4-methylphenyl)sulfonyl-3,3-diphenyl-6-aza-3-silabicyclo[3.1.0]hexane
PubChem CID101095697
Molecular FormulaC23H23NO2SSi
Molecular Weight405.60 g/mol
Exact Mass405.12
IUPAC Name(1S,5R)-6-(4-methylphenyl)sulfonyl-3,3-diphenyl-6-aza-3-silabicyclo[3.1.0]hexane
SMILESCc1ccc(S(=O)(=O)N2[C@@H]3C[Si](c4ccccc4)(c4ccccc4)C[C@@H]32)cc1
InChIInChI=1S/C23H23NO2SSi/c1-18-12-14-19(15-13-18)27(25,26)24-22-16-28(17-23(22)24,20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15,22-23H,16-17H2,1H3/t22-,23+,24?
InChIKeyGPIHDERJSBQUPX-VSGJHWFKSA-N
XLogP3.01
TPSA37.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.60
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane
CID 12599628
2,3-dimethyl-1-(4-methylphenyl)sulfonylaziridine
CID 11218386
1-(4-methylphenyl)sulfonyl-2-phenylaziridine
CID 576319
(1S,2R,6S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptan-2-ol
CID 102032381
(1S,2R,6S)-2-methoxy-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptane
CID 101370816
(2R,3R,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,3,5-triphenylpiperazine
CID 134953521
(2S,5R)-2-ethenyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine
CID 162399176
(1R,2S,4R,5S)-3-(4-methylphenyl)sulfonyl-3-azatricyclo[3.2.1.02,4]octane
CID 11076294
(1S,2R,4R,5R)-3-(4-methylphenyl)sulfonyl-3-azatricyclo[3.2.1.02,4]octane
CID 11471038
(2R,4R)-3-(4-methylphenyl)sulfonyl-2,4-diphenyl-1,3-oxazolidine
CID 102473250
3-benzyl-8-(4-methylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane
CID 74600347
2,5-bis-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[4.1.0]heptane
CID 13108226

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-(4-methylphenyl)sulfonyl-3,3-diphenyl-6-aza-3-silabicyclo[3.1.0]hexane?
The IUPAC name of (1S,5R)-6-(4-methylphenyl)sulfonyl-3,3-diphenyl-6-aza-3-silabicyclo[3.1.0]hexane (CID 101095697) is (1S,5R)-6-(4-methylphenyl)sulfonyl-3,3-diphenyl-6-aza-3-silabicyclo[3.1.0]hexane.
What is the SMILES notation for (1S,5R)-6-(4-methylphenyl)sulfonyl-3,3-diphenyl-6-aza-3-silabicyclo[3.1.0]hexane?
The canonical SMILES for (1S,5R)-6-(4-methylphenyl)sulfonyl-3,3-diphenyl-6-aza-3-silabicyclo[3.1.0]hexane is Cc1ccc(S(=O)(=O)N2[C@@H]3C[Si](c4ccccc4)(c4ccccc4)C[C@@H]32)cc1.
What is the InChIKey of (1S,5R)-6-(4-methylphenyl)sulfonyl-3,3-diphenyl-6-aza-3-silabicyclo[3.1.0]hexane?
The InChIKey is GPIHDERJSBQUPX-VSGJHWFKSA-N. The full InChI is InChI=1S/C23H23NO2SSi/c1-18-12-14-19(15-13-18)27(25,26)24-22-16-28(17-23(22)24,20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15,22-23H,16-17H2,1H3/t22-,23+,24?.
What are the key properties of (1S,5R)-6-(4-methylphenyl)sulfonyl-3,3-diphenyl-6-aza-3-silabicyclo[3.1.0]hexane?
(1S,5R)-6-(4-methylphenyl)sulfonyl-3,3-diphenyl-6-aza-3-silabicyclo[3.1.0]hexane has a molecular weight of 405.60 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-(4-methylphenyl)sulfonyl-3,3-diphenyl-6-aza-3-silabicyclo[3.1.0]hexane is sourced from PubChem (CID 101095697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).