[(3S,5S)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-3-yl]-tri(propan-2-yl)silane

C26H39NO2SSi — CID 11167017

IUPAC[(3S,5S)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-3-yl]-tri(propan-2-yl)silane
SMILESCc1ccc(S(=O)(=O)N2C[C@@H]([Si](C(C)C)(C(C)C)C(C)C)C[C@H]2c2ccccc2)cc1
InChIInChI=1S/C26H39NO2SSi/c1-19(2)31(20(3)4,21(5)6)25-17-26(23-11-9-8-10-12-23)27(18-25)30(28,29)24-15-13-22(7)14-16-24/h8-16,19-21,25-26H,17-18H2,1-7H3/t25-,26-/m0/s1
InChIKeyQZMMEHPMFABDCZ-UIOOFZCWSA-N
MW457.76 g/mol
LogP7.18
Rot. Bonds7

About [(3S,5S)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-3-yl]-tri(propan-2-yl)silane

[(3S,5S)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-3-yl]-tri(propan-2-yl)silane (PubChem CID 11167017) has the molecular formula C26H39NO2SSi and a molecular weight of 457.76 g/mol. Its IUPAC name is [(3S,5S)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-3-yl]-tri(propan-2-yl)silane.

Molecular Properties

Compound Name[(3S,5S)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-3-yl]-tri(propan-2-yl)silane
PubChem CID11167017
Molecular FormulaC26H39NO2SSi
Molecular Weight457.76 g/mol
Exact Mass457.25
IUPAC Name[(3S,5S)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-3-yl]-tri(propan-2-yl)silane
SMILESCc1ccc(S(=O)(=O)N2C[C@@H]([Si](C(C)C)(C(C)C)C(C)C)C[C@H]2c2ccccc2)cc1
InChIInChI=1S/C26H39NO2SSi/c1-19(2)31(20(3)4,21(5)6)25-17-26(23-11-9-8-10-12-23)27(18-25)30(28,29)24-15-13-22(7)14-16-24/h8-16,19-21,25-26H,17-18H2,1-7H3/t25-,26-/m0/s1
InChIKeyQZMMEHPMFABDCZ-UIOOFZCWSA-N
XLogP7.18
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.76
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylphenyl)sulfonyl-2-phenylaziridine
CID 576319
(2S)-1-(4-methylphenyl)sulfonyl-2-phenylazetidine
CID 16731480
(2R,3R,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,3,5-triphenylpiperazine
CID 134953521
4-chloro-1-(4-methylphenyl)sulfonyl-2-phenylpiperidine
CID 75025080
1-(benzenesulfonyl)-2-phenylaziridine
CID 576325
(2R)-1-(4-methylphenyl)sulfonyl-2-phenyl-4-propan-2-yl-2,3-dihydropyrrole
CID 12023220
1,3-bis-(4-methylphenyl)sulfonyl-4-phenyl-1,3-diazinane
CID 164682661
(3R)-4-(4-methylphenyl)sulfonyl-3-phenylmorpholine
CID 102484859
(2R)-2-(4-bromophenyl)-1-(4-methylphenyl)sulfonylaziridine
CID 7360494
(2R)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridine
CID 101342795
(2S,4aR,7S,8aS)-1-(4-bromophenyl)sulfonyl-6-(4-methylphenyl)sulfonyl-2,7-diphenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one
CID 51359275
(3S,5R)-4-(4-methylphenyl)sulfonyl-3-phenyl-5-propan-2-ylmorpholine
CID 134953438

Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-3-yl]-tri(propan-2-yl)silane?
The IUPAC name of [(3S,5S)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-3-yl]-tri(propan-2-yl)silane (CID 11167017) is [(3S,5S)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-3-yl]-tri(propan-2-yl)silane.
What is the SMILES notation for [(3S,5S)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-3-yl]-tri(propan-2-yl)silane?
The canonical SMILES for [(3S,5S)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-3-yl]-tri(propan-2-yl)silane is Cc1ccc(S(=O)(=O)N2C[C@@H]([Si](C(C)C)(C(C)C)C(C)C)C[C@H]2c2ccccc2)cc1.
What is the InChIKey of [(3S,5S)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-3-yl]-tri(propan-2-yl)silane?
The InChIKey is QZMMEHPMFABDCZ-UIOOFZCWSA-N. The full InChI is InChI=1S/C26H39NO2SSi/c1-19(2)31(20(3)4,21(5)6)25-17-26(23-11-9-8-10-12-23)27(18-25)30(28,29)24-15-13-22(7)14-16-24/h8-16,19-21,25-26H,17-18H2,1-7H3/t25-,26-/m0/s1.
What are the key properties of [(3S,5S)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-3-yl]-tri(propan-2-yl)silane?
[(3S,5S)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-3-yl]-tri(propan-2-yl)silane has a molecular weight of 457.76 g/mol, XLogP of 7.18, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-3-yl]-tri(propan-2-yl)silane is sourced from PubChem (CID 11167017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).