(R)-N-[(1S)-1-(3-bromo-4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-methylpropane-2-sulfinamide

C26H24BrF6NO2S — CID 59458986

About (R)-N-[(1S)-1-(3-bromo-4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-methylpropane-2-sulfinamide

(R)-N-[(1S)-1-(3-bromo-4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-methylpropane-2-sulfinamide (PubChem CID 59458986) has the molecular formula C26H24BrF6NO2S and a molecular weight of 608.44 g/mol. Its IUPAC name is (R)-N-[(1S)-1-(3-bromo-4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

• Compound Name: (R)-N-[(1S)-1-(3-bromo-4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-methylpropane-2-sulfinamide
• PubChem CID: 59458986
• Molecular Formula: C26H24BrF6NO2S
• Molecular Weight: 608.44 g/mol
• Exact Mass: 607.06
• IUPAC Name: (R)-N-[(1S)-1-(3-bromo-4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-methylpropane-2-sulfinamide
• SMILES: CC(C)(C)[S@@](=O)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(F)c(Br)c1
• InChI: InChI=1S/C26H24BrF6NO2S/c1-24(2,3)37(35)34-25(15-16-7-5-4-6-8-16,17-9-10-22(29)21(27)13-17)18-11-19(28)14-20(12-18)36-26(32,33)23(30)31/h4-14,23,34H,15H2,1-3H3/t25-,37-/m1/s1
• InChIKey: SLBOVGNWEPUYJE-TWEZTRHFSA-N
• XLogP: 7.50
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.44
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (R)-N-[(1S)-1-(3-bromo-4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-methylpropane-2-sulfinamide?

The IUPAC name of (R)-N-[(1S)-1-(3-bromo-4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-methylpropane-2-sulfinamide (CID 59458986) is (R)-N-[(1S)-1-(3-bromo-4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-methylpropane-2-sulfinamide.

What is the SMILES notation for (R)-N-[(1S)-1-(3-bromo-4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-methylpropane-2-sulfinamide?

The canonical SMILES for (R)-N-[(1S)-1-(3-bromo-4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@@](=O)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(F)c(Br)c1.

What is the InChIKey of (R)-N-[(1S)-1-(3-bromo-4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-methylpropane-2-sulfinamide?

The InChIKey is SLBOVGNWEPUYJE-TWEZTRHFSA-N. The full InChI is InChI=1S/C26H24BrF6NO2S/c1-24(2,3)37(35)34-25(15-16-7-5-4-6-8-16,17-9-10-22(29)21(27)13-17)18-11-19(28)14-20(12-18)36-26(32,33)23(30)31/h4-14,23,34H,15H2,1-3H3/t25-,37-/m1/s1.

What are the key properties of (R)-N-[(1S)-1-(3-bromo-4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-methylpropane-2-sulfinamide?

(R)-N-[(1S)-1-(3-bromo-4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 608.44 g/mol, XLogP of 7.50, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-N-[(1S)-1-(3-bromo-4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 59458986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).