(2S,5S,6R)-5-(4-aminophenyl)sulfanyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-1-(4-methylphenyl)sulfonylpiperidin-3-one

C36H42N2O5S2Si — CID 11204651

IUPAC(2S,5S,6R)-5-(4-aminophenyl)sulfanyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-1-(4-methylphenyl)sulfonylpiperidin-3-one
SMILESCO[C@@H]1[C@@H](Sc2ccc(N)cc2)CC(=O)[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C36H42N2O5S2Si/c1-26-16-22-29(23-17-26)45(40,41)38-32(33(39)24-34(35(38)42-5)44-28-20-18-27(37)19-21-28)25-43-46(36(2,3)4,30-12-8-6-9-13-30)31-14-10-7-11-15-31/h6-23,32,34-35H,24-25,37H2,1-5H3/t32-,34-,35+/m0/s1
InChIKeyLQCIVUUTJLKWPT-SEFMXRCBSA-N
MW674.96 g/mol
LogP5.62
Rot. Bonds10

About (2S,5S,6R)-5-(4-aminophenyl)sulfanyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-1-(4-methylphenyl)sulfonylpiperidin-3-one

(2S,5S,6R)-5-(4-aminophenyl)sulfanyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-1-(4-methylphenyl)sulfonylpiperidin-3-one (PubChem CID 11204651) has the molecular formula C36H42N2O5S2Si and a molecular weight of 674.96 g/mol. Its IUPAC name is (2S,5S,6R)-5-(4-aminophenyl)sulfanyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-1-(4-methylphenyl)sulfonylpiperidin-3-one.

Molecular Properties

Compound Name(2S,5S,6R)-5-(4-aminophenyl)sulfanyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-1-(4-methylphenyl)sulfonylpiperidin-3-one
PubChem CID11204651
Molecular FormulaC36H42N2O5S2Si
Molecular Weight674.96 g/mol
Exact Mass674.23
IUPAC Name(2S,5S,6R)-5-(4-aminophenyl)sulfanyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-1-(4-methylphenyl)sulfonylpiperidin-3-one
SMILESCO[C@@H]1[C@@H](Sc2ccc(N)cc2)CC(=O)[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C36H42N2O5S2Si/c1-26-16-22-29(23-17-26)45(40,41)38-32(33(39)24-34(35(38)42-5)44-28-20-18-27(37)19-21-28)25-43-46(36(2,3)4,30-12-8-6-9-13-30)31-14-10-7-11-15-31/h6-23,32,34-35H,24-25,37H2,1-5H3/t32-,34-,35+/m0/s1
InChIKeyLQCIVUUTJLKWPT-SEFMXRCBSA-N
XLogP5.62
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.96
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[[(2R,4S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylazetidin-2-yl]methoxy]-diphenylsilane
CID 59052953
(2S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-4-iodo-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridin-3-one
CID 56651489
(5S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-1-(4-methylphenyl)sulfonylpiperidin-2-one
CID 11145937
(2E)-2-[(5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]ethanol
CID 11006007
[(2S,3aS,5S,6aR)-2-(iodomethyl)-6-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]pyrrol-5-yl]methoxy-tert-butyl-diphenylsilane
CID 12964134
3-[tert-butyl(diphenyl)silyl]oxypropyl 4-methylbenzenesulfonate
CID 14616924
[(6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-methylphenyl)sulfonyl-5-azaspiro[2.4]heptan-2-yl]methanol
CID 11763350
[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl] 4-methylbenzenesulfonate
CID 14446829
1-[(3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-5-ethylpyrimidine-2,4-dione
CID 10651650
4-[(2S,3R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-methyl-1-(4-methylphenyl)sulfonylpiperidin-2-yl]butan-1-ol
CID 54762861
[(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxolan-3-yl] 4-methylbenzenesulfonate
CID 171126800
tert-butyl-[[(2R,3S,4S,5S,6S)-6-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-diphenylsilane
CID 72736639

Frequently Asked Questions

What is the IUPAC name of (2S,5S,6R)-5-(4-aminophenyl)sulfanyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-1-(4-methylphenyl)sulfonylpiperidin-3-one?
The IUPAC name of (2S,5S,6R)-5-(4-aminophenyl)sulfanyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-1-(4-methylphenyl)sulfonylpiperidin-3-one (CID 11204651) is (2S,5S,6R)-5-(4-aminophenyl)sulfanyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-1-(4-methylphenyl)sulfonylpiperidin-3-one.
What is the SMILES notation for (2S,5S,6R)-5-(4-aminophenyl)sulfanyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-1-(4-methylphenyl)sulfonylpiperidin-3-one?
The canonical SMILES for (2S,5S,6R)-5-(4-aminophenyl)sulfanyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-1-(4-methylphenyl)sulfonylpiperidin-3-one is CO[C@@H]1[C@@H](Sc2ccc(N)cc2)CC(=O)[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2S,5S,6R)-5-(4-aminophenyl)sulfanyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-1-(4-methylphenyl)sulfonylpiperidin-3-one?
The InChIKey is LQCIVUUTJLKWPT-SEFMXRCBSA-N. The full InChI is InChI=1S/C36H42N2O5S2Si/c1-26-16-22-29(23-17-26)45(40,41)38-32(33(39)24-34(35(38)42-5)44-28-20-18-27(37)19-21-28)25-43-46(36(2,3)4,30-12-8-6-9-13-30)31-14-10-7-11-15-31/h6-23,32,34-35H,24-25,37H2,1-5H3/t32-,34-,35+/m0/s1.
What are the key properties of (2S,5S,6R)-5-(4-aminophenyl)sulfanyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-1-(4-methylphenyl)sulfonylpiperidin-3-one?
(2S,5S,6R)-5-(4-aminophenyl)sulfanyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-1-(4-methylphenyl)sulfonylpiperidin-3-one has a molecular weight of 674.96 g/mol, XLogP of 5.62, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,6R)-5-(4-aminophenyl)sulfanyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-1-(4-methylphenyl)sulfonylpiperidin-3-one is sourced from PubChem (CID 11204651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).