N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-5-fluorophenyl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide

C20H33ClFNO3SSi — CID 87349439

IUPACN-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-5-fluorophenyl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@@H](Cc1cc(F)cc(Cl)c1)[C@@H](C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H33ClFNO3SSi/c1-19(2,3)27(25)23-17(11-14-9-15(21)12-16(22)10-14)18(13-24)26-28(7,8)20(4,5)6/h9-10,12-13,17-18,23H,11H2,1-8H3/t17-,18+,27?/m0/s1
InChIKeyQGLODLGPUIVSBH-RIGXQMBPSA-N
MW450.09 g/mol
LogP5.03
Rot. Bonds8

About N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-5-fluorophenyl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide

N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-5-fluorophenyl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide (PubChem CID 87349439) has the molecular formula C20H33ClFNO3SSi and a molecular weight of 450.09 g/mol. Its IUPAC name is N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-5-fluorophenyl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-5-fluorophenyl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
PubChem CID87349439
Molecular FormulaC20H33ClFNO3SSi
Molecular Weight450.09 g/mol
Exact Mass449.16
IUPAC NameN-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-5-fluorophenyl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@@H](Cc1cc(F)cc(Cl)c1)[C@@H](C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H33ClFNO3SSi/c1-19(2,3)27(25)23-17(11-14-9-15(21)12-16(22)10-14)18(13-24)26-28(7,8)20(4,5)6/h9-10,12-13,17-18,23H,11H2,1-8H3/t17-,18+,27?/m0/s1
InChIKeyQGLODLGPUIVSBH-RIGXQMBPSA-N
XLogP5.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.09
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-5-fluorophenyl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-5-fluorophenyl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide (CID 87349439) is N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-5-fluorophenyl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-5-fluorophenyl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-5-fluorophenyl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)N[C@@H](Cc1cc(F)cc(Cl)c1)[C@@H](C=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-5-fluorophenyl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is QGLODLGPUIVSBH-RIGXQMBPSA-N. The full InChI is InChI=1S/C20H33ClFNO3SSi/c1-19(2,3)27(25)23-17(11-14-9-15(21)12-16(22)10-14)18(13-24)26-28(7,8)20(4,5)6/h9-10,12-13,17-18,23H,11H2,1-8H3/t17-,18+,27?/m0/s1.
What are the key properties of N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-5-fluorophenyl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide?
N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-5-fluorophenyl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 450.09 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-5-fluorophenyl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 87349439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).