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

C20H33ClFNO3SSi — CID 69266727

IUPACN-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-chloro-5-fluorophenyl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
SMILESC[C@H](NS(=O)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)c1cc(F)cc(Cl)c1
InChIInChI=1S/C20H33ClFNO3SSi/c1-13(23-27(25)19(2,3)4)18(26-28(8,9)20(5,6)7)17(24)14-10-15(21)12-16(22)11-14/h10-13,18,23H,1-9H3/t13-,18-,27?/m0/s1
InChIKeyNSNWKEWVOGYNLI-QKKMSHFBSA-N
MW450.09 g/mol
LogP5.49
Rot. Bonds7

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

N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-chloro-5-fluorophenyl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide (PubChem CID 69266727) 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-4-(3-chloro-5-fluorophenyl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-chloro-5-fluorophenyl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
PubChem CID69266727
Molecular FormulaC20H33ClFNO3SSi
Molecular Weight450.09 g/mol
Exact Mass449.16
IUPAC NameN-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-chloro-5-fluorophenyl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
SMILESC[C@H](NS(=O)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)c1cc(F)cc(Cl)c1
InChIInChI=1S/C20H33ClFNO3SSi/c1-13(23-27(25)19(2,3)4)18(26-28(8,9)20(5,6)7)17(24)14-10-15(21)12-16(22)11-14/h10-13,18,23H,1-9H3/t13-,18-,27?/m0/s1
InChIKeyNSNWKEWVOGYNLI-QKKMSHFBSA-N
XLogP5.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.09
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-4-(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-4-(3-chloro-5-fluorophenyl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide (CID 69266727) is N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(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-4-(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-4-(3-chloro-5-fluorophenyl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide is C[C@H](NS(=O)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)c1cc(F)cc(Cl)c1.
What is the InChIKey of N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-chloro-5-fluorophenyl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is NSNWKEWVOGYNLI-QKKMSHFBSA-N. The full InChI is InChI=1S/C20H33ClFNO3SSi/c1-13(23-27(25)19(2,3)4)18(26-28(8,9)20(5,6)7)17(24)14-10-15(21)12-16(22)11-14/h10-13,18,23H,1-9H3/t13-,18-,27?/m0/s1.
What are the key properties of N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-chloro-5-fluorophenyl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide?
N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-chloro-5-fluorophenyl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 450.09 g/mol, XLogP of 5.49, 7 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-4-(3-chloro-5-fluorophenyl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 69266727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).