[(2S,3R)-3-fluoro-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl-tri(propan-2-yl)silane

C21H36FNO2SSi — CID 135065207

IUPAC[(2S,3R)-3-fluoro-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl-tri(propan-2-yl)silane
SMILESCc1ccc(S(=O)(=O)N2CC[C@@H](F)[C@H]2C[Si](C(C)C)(C(C)C)C(C)C)cc1
InChIInChI=1S/C21H36FNO2SSi/c1-15(2)27(16(3)4,17(5)6)14-21-20(22)12-13-23(21)26(24,25)19-10-8-18(7)9-11-19/h8-11,15-17,20-21H,12-14H2,1-7H3/t20-,21-/m1/s1
InChIKeyPRFYMDFBYIIYJP-NHCUHLMSSA-N
MW413.68 g/mol
LogP5.77
Rot. Bonds7

About [(2S,3R)-3-fluoro-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl-tri(propan-2-yl)silane

[(2S,3R)-3-fluoro-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl-tri(propan-2-yl)silane (PubChem CID 135065207) has the molecular formula C21H36FNO2SSi and a molecular weight of 413.68 g/mol. Its IUPAC name is [(2S,3R)-3-fluoro-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl-tri(propan-2-yl)silane.

Molecular Properties

Compound Name[(2S,3R)-3-fluoro-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl-tri(propan-2-yl)silane
PubChem CID135065207
Molecular FormulaC21H36FNO2SSi
Molecular Weight413.68 g/mol
Exact Mass413.22
IUPAC Name[(2S,3R)-3-fluoro-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl-tri(propan-2-yl)silane
SMILESCc1ccc(S(=O)(=O)N2CC[C@@H](F)[C@H]2C[Si](C(C)C)(C(C)C)C(C)C)cc1
InChIInChI=1S/C21H36FNO2SSi/c1-15(2)27(16(3)4,17(5)6)14-21-20(22)12-13-23(21)26(24,25)19-10-8-18(7)9-11-19/h8-11,15-17,20-21H,12-14H2,1-7H3/t20-,21-/m1/s1
InChIKeyPRFYMDFBYIIYJP-NHCUHLMSSA-N
XLogP5.77
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.68
LogP ≤ 55.77
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

Pyrrolidine, 1-((4-ethylphenyl)sulfonyl)-
CID 3041861
1-[(4-Methylphenyl)sulfonyl]pyrrolidine
CID 247206
(3S*,4R*)-1-[(3-fluoro-4-methylphenyl)sulfonyl]-N,N-dimethyl-4-propyl-3-pyrrolidinamine
CID 70762756
N-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]-4-methyl-N-prop-2-ynylbenzenesulfonamide
CID 11328499
[7,7-Difluoro-3-(4-methylphenyl)sulfonyl-8-propyl-3-azabicyclo[4.2.0]octa-1(8),5-dien-5-yl]-tri(propan-2-yl)silane
CID 101186859
N-but-2-ynyl-N-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]-4-methylbenzenesulfonamide
CID 101186860
[7,7-Difluoro-8-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.0]octa-1(8),5-dien-5-yl]-tri(propan-2-yl)silane
CID 101186866
3-Fluoro-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 89797961
2-(Fluoromethyl)-5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 134964505
N-butyl-4-methyl-N-propan-2-ylbenzenesulfonamide
CID 2802941
1-Tosyl-2-vinyl-pyrrolidine
CID 10944877
Pyrrolidine, 3-methyl-4-methylene-1-[(4-methylphenyl)sulfonyl]-
CID 11107810

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-fluoro-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl-tri(propan-2-yl)silane?
The IUPAC name of [(2S,3R)-3-fluoro-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl-tri(propan-2-yl)silane (CID 135065207) is [(2S,3R)-3-fluoro-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl-tri(propan-2-yl)silane.
What is the SMILES notation for [(2S,3R)-3-fluoro-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl-tri(propan-2-yl)silane?
The canonical SMILES for [(2S,3R)-3-fluoro-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl-tri(propan-2-yl)silane is Cc1ccc(S(=O)(=O)N2CC[C@@H](F)[C@H]2C[Si](C(C)C)(C(C)C)C(C)C)cc1.
What is the InChIKey of [(2S,3R)-3-fluoro-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl-tri(propan-2-yl)silane?
The InChIKey is PRFYMDFBYIIYJP-NHCUHLMSSA-N. The full InChI is InChI=1S/C21H36FNO2SSi/c1-15(2)27(16(3)4,17(5)6)14-21-20(22)12-13-23(21)26(24,25)19-10-8-18(7)9-11-19/h8-11,15-17,20-21H,12-14H2,1-7H3/t20-,21-/m1/s1.
What are the key properties of [(2S,3R)-3-fluoro-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl-tri(propan-2-yl)silane?
[(2S,3R)-3-fluoro-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl-tri(propan-2-yl)silane has a molecular weight of 413.68 g/mol, XLogP of 5.77, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-fluoro-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl-tri(propan-2-yl)silane is sourced from PubChem (CID 135065207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).