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

C26H49ClFNO3SSi2 — CID 71493991

IUPAC(S)-N-[(2S,3S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(5-chloro-2-fluorophenyl)butan-2-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)N[C@@H](Cc1cc(Cl)ccc1F)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H49ClFNO3SSi2/c1-24(2,3)33(30)29-22(17-19-16-20(27)14-15-21(19)28)23(32-35(12,13)26(7,8)9)18-31-34(10,11)25(4,5)6/h14-16,22-23,29H,17-18H2,1-13H3/t22-,23+,33-/m0/s1
InChIKeyAFBGRBRUGBTEIO-KVSUUNMHSA-N
MW566.37 g/mol
LogP7.85
Rot. Bonds10

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

(S)-N-[(2S,3S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(5-chloro-2-fluorophenyl)butan-2-yl]-2-methylpropane-2-sulfinamide (PubChem CID 71493991) has the molecular formula C26H49ClFNO3SSi2 and a molecular weight of 566.37 g/mol. Its IUPAC name is (S)-N-[(2S,3S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(5-chloro-2-fluorophenyl)butan-2-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[(2S,3S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(5-chloro-2-fluorophenyl)butan-2-yl]-2-methylpropane-2-sulfinamide
PubChem CID71493991
Molecular FormulaC26H49ClFNO3SSi2
Molecular Weight566.37 g/mol
Exact Mass565.26
IUPAC Name(S)-N-[(2S,3S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(5-chloro-2-fluorophenyl)butan-2-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)N[C@@H](Cc1cc(Cl)ccc1F)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H49ClFNO3SSi2/c1-24(2,3)33(30)29-22(17-19-16-20(27)14-15-21(19)28)23(32-35(12,13)26(7,8)9)18-31-34(10,11)25(4,5)6/h14-16,22-23,29H,17-18H2,1-13H3/t22-,23+,33-/m0/s1
InChIKeyAFBGRBRUGBTEIO-KVSUUNMHSA-N
XLogP7.85
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.37
LogP ≤ 57.85
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 (S)-N-[(2S,3S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(5-chloro-2-fluorophenyl)butan-2-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[(2S,3S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(5-chloro-2-fluorophenyl)butan-2-yl]-2-methylpropane-2-sulfinamide (CID 71493991) is (S)-N-[(2S,3S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(5-chloro-2-fluorophenyl)butan-2-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[(2S,3S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(5-chloro-2-fluorophenyl)butan-2-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[(2S,3S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(5-chloro-2-fluorophenyl)butan-2-yl]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@](=O)N[C@@H](Cc1cc(Cl)ccc1F)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (S)-N-[(2S,3S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(5-chloro-2-fluorophenyl)butan-2-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is AFBGRBRUGBTEIO-KVSUUNMHSA-N. The full InChI is InChI=1S/C26H49ClFNO3SSi2/c1-24(2,3)33(30)29-22(17-19-16-20(27)14-15-21(19)28)23(32-35(12,13)26(7,8)9)18-31-34(10,11)25(4,5)6/h14-16,22-23,29H,17-18H2,1-13H3/t22-,23+,33-/m0/s1.
What are the key properties of (S)-N-[(2S,3S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(5-chloro-2-fluorophenyl)butan-2-yl]-2-methylpropane-2-sulfinamide?
(S)-N-[(2S,3S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(5-chloro-2-fluorophenyl)butan-2-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 566.37 g/mol, XLogP of 7.85, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(2S,3S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(5-chloro-2-fluorophenyl)butan-2-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 71493991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).