(R)-N-[(2R)-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)-1-[S-(2-cyanopropan-2-yl)-N-[2-(oxan-2-yloxy)ethyl]sulfonimidoyl]propan-2-yl]-2-methylpropane-2-sulfinamide

C29H50BrFN4O4S2Si — CID 131747231

IUPAC(R)-N-[(2R)-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)-1-[S-(2-cyanopropan-2-yl)-N-[2-(oxan-2-yloxy)ethyl]sulfonimidoyl]propan-2-yl]-2-methylpropane-2-sulfinamide
SMILESCC[Si](CC)(CC)c1cc(Br)nc([C@](C)(CS(=O)(=NCCOC2CCCCO2)C(C)(C)C#N)N[S@](=O)C(C)(C)C)c1F
InChIInChI=1S/C29H50BrFN4O4S2Si/c1-10-42(11-2,12-3)22-19-23(30)34-26(25(22)31)29(9,35-40(36)27(4,5)6)21-41(37,28(7,8)20-32)33-16-18-39-24-15-13-14-17-38-24/h19,24,35H,10-18,21H2,1-9H3/t24?,29-,40+,41?/m0/s1
InChIKeyBAEFKGIXIKYGNF-FKUAKTALSA-N
MW709.86 g/mol
LogP6.28
Rot. Bonds14

About (R)-N-[(2R)-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)-1-[S-(2-cyanopropan-2-yl)-N-[2-(oxan-2-yloxy)ethyl]sulfonimidoyl]propan-2-yl]-2-methylpropane-2-sulfinamide

(R)-N-[(2R)-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)-1-[S-(2-cyanopropan-2-yl)-N-[2-(oxan-2-yloxy)ethyl]sulfonimidoyl]propan-2-yl]-2-methylpropane-2-sulfinamide (PubChem CID 131747231) has the molecular formula C29H50BrFN4O4S2Si and a molecular weight of 709.86 g/mol. Its IUPAC name is (R)-N-[(2R)-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)-1-[S-(2-cyanopropan-2-yl)-N-[2-(oxan-2-yloxy)ethyl]sulfonimidoyl]propan-2-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[(2R)-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)-1-[S-(2-cyanopropan-2-yl)-N-[2-(oxan-2-yloxy)ethyl]sulfonimidoyl]propan-2-yl]-2-methylpropane-2-sulfinamide
PubChem CID131747231
Molecular FormulaC29H50BrFN4O4S2Si
Molecular Weight709.86 g/mol
Exact Mass708.22
IUPAC Name(R)-N-[(2R)-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)-1-[S-(2-cyanopropan-2-yl)-N-[2-(oxan-2-yloxy)ethyl]sulfonimidoyl]propan-2-yl]-2-methylpropane-2-sulfinamide
SMILESCC[Si](CC)(CC)c1cc(Br)nc([C@](C)(CS(=O)(=NCCOC2CCCCO2)C(C)(C)C#N)N[S@](=O)C(C)(C)C)c1F
InChIInChI=1S/C29H50BrFN4O4S2Si/c1-10-42(11-2,12-3)22-19-23(30)34-26(25(22)31)29(9,35-40(36)27(4,5)6)21-41(37,28(7,8)20-32)33-16-18-39-24-15-13-14-17-38-24/h19,24,35H,10-18,21H2,1-9H3/t24?,29-,40+,41?/m0/s1
InChIKeyBAEFKGIXIKYGNF-FKUAKTALSA-N
XLogP6.28
TPSA113.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.86
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(S)-N-[(2R)-2-(5-bromo-2-fluorophenyl)-1-(2-cyanopropan-2-ylsulfonyl)propan-2-yl]-2-methylpropane-2-sulfinamide
CID 129409300
(R)-2-methyl-N-[(1R)-1-[3-(oxan-2-yloxy)propyl-diphenylsilyl]butyl]propane-2-sulfinamide
CID 25112546
4-bromo-1-[2-[(2R)-oxan-2-yl]oxyethyl]imidazole
CID 129379720
lithium;hydride;triethyl-[5-methyl-2-(oxan-2-yloxy)phenyl]silane
CID 175170398
2-bromo-4-(oxan-2-yloxymethyl)benzonitrile
CID 90092021
6-bromo-N-[3-(oxan-2-yloxy)propyl]pyridin-2-amine
CID 18771920
2-bromo-4-[2-(oxan-2-yloxy)ethoxy]benzonitrile
CID 177043004
6-[4-ethyl-3-(oxan-2-yloxymethyl)-5-oxo-1,2,4-triazol-1-yl]-2,5-difluoropyridine-3-carbonitrile
CID 166873863
2-(2-methylsulfinylethoxy)oxane
CID 139397304
Methylbis{6-[(oxan-2-yl)oxy]hexyl}silane
CID 78062562
[4-cyclopropyl-2-(oxan-2-yloxymethyl)phenyl]-imino-methyl-oxo-λ6-sulfane
CID 166663409
2-bromo-6-[2-(oxan-2-yloxy)ethyl]pyridine
CID 59665437

Frequently Asked Questions

What is the IUPAC name of (R)-N-[(2R)-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)-1-[S-(2-cyanopropan-2-yl)-N-[2-(oxan-2-yloxy)ethyl]sulfonimidoyl]propan-2-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[(2R)-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)-1-[S-(2-cyanopropan-2-yl)-N-[2-(oxan-2-yloxy)ethyl]sulfonimidoyl]propan-2-yl]-2-methylpropane-2-sulfinamide (CID 131747231) is (R)-N-[(2R)-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)-1-[S-(2-cyanopropan-2-yl)-N-[2-(oxan-2-yloxy)ethyl]sulfonimidoyl]propan-2-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[(2R)-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)-1-[S-(2-cyanopropan-2-yl)-N-[2-(oxan-2-yloxy)ethyl]sulfonimidoyl]propan-2-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[(2R)-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)-1-[S-(2-cyanopropan-2-yl)-N-[2-(oxan-2-yloxy)ethyl]sulfonimidoyl]propan-2-yl]-2-methylpropane-2-sulfinamide is CC[Si](CC)(CC)c1cc(Br)nc([C@](C)(CS(=O)(=NCCOC2CCCCO2)C(C)(C)C#N)N[S@](=O)C(C)(C)C)c1F.
What is the InChIKey of (R)-N-[(2R)-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)-1-[S-(2-cyanopropan-2-yl)-N-[2-(oxan-2-yloxy)ethyl]sulfonimidoyl]propan-2-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is BAEFKGIXIKYGNF-FKUAKTALSA-N. The full InChI is InChI=1S/C29H50BrFN4O4S2Si/c1-10-42(11-2,12-3)22-19-23(30)34-26(25(22)31)29(9,35-40(36)27(4,5)6)21-41(37,28(7,8)20-32)33-16-18-39-24-15-13-14-17-38-24/h19,24,35H,10-18,21H2,1-9H3/t24?,29-,40+,41?/m0/s1.
What are the key properties of (R)-N-[(2R)-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)-1-[S-(2-cyanopropan-2-yl)-N-[2-(oxan-2-yloxy)ethyl]sulfonimidoyl]propan-2-yl]-2-methylpropane-2-sulfinamide?
(R)-N-[(2R)-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)-1-[S-(2-cyanopropan-2-yl)-N-[2-(oxan-2-yloxy)ethyl]sulfonimidoyl]propan-2-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 709.86 g/mol, XLogP of 6.28, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[(2R)-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)-1-[S-(2-cyanopropan-2-yl)-N-[2-(oxan-2-yloxy)ethyl]sulfonimidoyl]propan-2-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 131747231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).