(S)-N-[(2R)-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)-1,1-difluoro-3-hydroxypropan-2-yl]-2-methylpropane-2-sulfinamide

C18H30BrF3N2O2SSi — CID 141461732

About (S)-N-[(2R)-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)-1,1-difluoro-3-hydroxypropan-2-yl]-2-methylpropane-2-sulfinamide

(S)-N-[(2R)-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)-1,1-difluoro-3-hydroxypropan-2-yl]-2-methylpropane-2-sulfinamide (PubChem CID 141461732) has the molecular formula C18H30BrF3N2O2SSi and a molecular weight of 503.50 g/mol. Its IUPAC name is (S)-N-[(2R)-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)-1,1-difluoro-3-hydroxypropan-2-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

• Compound Name: (S)-N-[(2R)-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)-1,1-difluoro-3-hydroxypropan-2-yl]-2-methylpropane-2-sulfinamide
• PubChem CID: 141461732
• Molecular Formula: C18H30BrF3N2O2SSi
• Molecular Weight: 503.50 g/mol
• Exact Mass: 502.09
• IUPAC Name: (S)-N-[(2R)-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)-1,1-difluoro-3-hydroxypropan-2-yl]-2-methylpropane-2-sulfinamide
• SMILES: CC[Si](CC)(CC)c1cc(Br)nc([C@](CO)(N[S@@](=O)C(C)(C)C)C(F)F)c1F
• InChI: InChI=1S/C18H30BrF3N2O2SSi/c1-7-28(8-2,9-3)12-10-13(19)23-15(14(12)20)18(11-25,16(21)22)24-27(26)17(4,5)6/h10,16,24-25H,7-9,11H2,1-6H3/t18-,27-/m0/s1
• InChIKey: NSUZSTGAUGDLNB-MYUZEXMDSA-N
• XLogP: 4.20
• TPSA: 62.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.50
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (S)-N-[(2R)-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)-1,1-difluoro-3-hydroxypropan-2-yl]-2-methylpropane-2-sulfinamide?

The IUPAC name of (S)-N-[(2R)-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)-1,1-difluoro-3-hydroxypropan-2-yl]-2-methylpropane-2-sulfinamide (CID 141461732) is (S)-N-[(2R)-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)-1,1-difluoro-3-hydroxypropan-2-yl]-2-methylpropane-2-sulfinamide.

What is the SMILES notation for (S)-N-[(2R)-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)-1,1-difluoro-3-hydroxypropan-2-yl]-2-methylpropane-2-sulfinamide?

The canonical SMILES for (S)-N-[(2R)-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)-1,1-difluoro-3-hydroxypropan-2-yl]-2-methylpropane-2-sulfinamide is CC[Si](CC)(CC)c1cc(Br)nc([C@](CO)(N[S@@](=O)C(C)(C)C)C(F)F)c1F.

What is the InChIKey of (S)-N-[(2R)-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)-1,1-difluoro-3-hydroxypropan-2-yl]-2-methylpropane-2-sulfinamide?

The InChIKey is NSUZSTGAUGDLNB-MYUZEXMDSA-N. The full InChI is InChI=1S/C18H30BrF3N2O2SSi/c1-7-28(8-2,9-3)12-10-13(19)23-15(14(12)20)18(11-25,16(21)22)24-27(26)17(4,5)6/h10,16,24-25H,7-9,11H2,1-6H3/t18-,27-/m0/s1.

What are the key properties of (S)-N-[(2R)-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)-1,1-difluoro-3-hydroxypropan-2-yl]-2-methylpropane-2-sulfinamide?

(S)-N-[(2R)-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)-1,1-difluoro-3-hydroxypropan-2-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 503.50 g/mol, XLogP of 4.20, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (S)-N-[(2R)-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)-1,1-difluoro-3-hydroxypropan-2-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 141461732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).