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

C26H49ClFNO3SSi2 — CID 71493990

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

(S)-N-[(2S,3S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(3-chloro-4-fluorophenyl)butan-2-yl]-2-methylpropane-2-sulfinamide (PubChem CID 71493990) 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-(3-chloro-4-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-(3-chloro-4-fluorophenyl)butan-2-yl]-2-methylpropane-2-sulfinamide
• PubChem CID: 71493990
• Molecular Formula: C26H49ClFNO3SSi2
• Molecular Weight: 566.37 g/mol
• Exact Mass: 565.26
• IUPAC Name: (S)-N-[(2S,3S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(3-chloro-4-fluorophenyl)butan-2-yl]-2-methylpropane-2-sulfinamide
• SMILES: CC(C)(C)[S@](=O)N[C@@H](Cc1ccc(F)c(Cl)c1)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C26H49ClFNO3SSi2/c1-24(2,3)33(30)29-22(17-19-14-15-21(28)20(27)16-19)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
• InChIKey: UMSJAMLTADTVFM-KVSUUNMHSA-N
• XLogP: 7.85
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.37
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (S)-N-[(2S,3S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(3-chloro-4-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-(3-chloro-4-fluorophenyl)butan-2-yl]-2-methylpropane-2-sulfinamide (CID 71493990) is (S)-N-[(2S,3S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(3-chloro-4-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-(3-chloro-4-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-(3-chloro-4-fluorophenyl)butan-2-yl]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@](=O)N[C@@H](Cc1ccc(F)c(Cl)c1)[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-(3-chloro-4-fluorophenyl)butan-2-yl]-2-methylpropane-2-sulfinamide?

The InChIKey is UMSJAMLTADTVFM-KVSUUNMHSA-N. The full InChI is InChI=1S/C26H49ClFNO3SSi2/c1-24(2,3)33(30)29-22(17-19-14-15-21(28)20(27)16-19)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-(3-chloro-4-fluorophenyl)butan-2-yl]-2-methylpropane-2-sulfinamide?

(S)-N-[(2S,3S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(3-chloro-4-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-(3-chloro-4-fluorophenyl)butan-2-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 71493990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).