(R)-N-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]-2-methylpropane-2-sulfinamide

C23H22F9NO2S — CID 59459009

About (R)-N-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]-2-methylpropane-2-sulfinamide

(R)-N-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]-2-methylpropane-2-sulfinamide (PubChem CID 59459009) has the molecular formula C23H22F9NO2S and a molecular weight of 547.48 g/mol. Its IUPAC name is (R)-N-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

• Compound Name: (R)-N-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]-2-methylpropane-2-sulfinamide
• PubChem CID: 59459009
• Molecular Formula: C23H22F9NO2S
• Molecular Weight: 547.48 g/mol
• Exact Mass: 547.12
• IUPAC Name: (R)-N-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]-2-methylpropane-2-sulfinamide
• SMILES: C=CC[C@](N[S@](=O)C(C)(C)C)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(F)c(C(F)(F)F)c1
• InChI: InChI=1S/C23H22F9NO2S/c1-5-8-21(33-36(34)20(2,3)4,13-6-7-18(25)17(11-13)22(28,29)30)14-9-15(24)12-16(10-14)35-23(31,32)19(26)27/h5-7,9-12,19,33H,1,8H2,2-4H3/t21-,36-/m1/s1
• InChIKey: NFAWASBGAUIORI-PQZOHRHNSA-N
• XLogP: 7.09
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.48
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (R)-N-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]-2-methylpropane-2-sulfinamide?

The IUPAC name of (R)-N-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]-2-methylpropane-2-sulfinamide (CID 59459009) is (R)-N-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]-2-methylpropane-2-sulfinamide.

What is the SMILES notation for (R)-N-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]-2-methylpropane-2-sulfinamide?

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

What is the InChIKey of (R)-N-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]-2-methylpropane-2-sulfinamide?

The InChIKey is NFAWASBGAUIORI-PQZOHRHNSA-N. The full InChI is InChI=1S/C23H22F9NO2S/c1-5-8-21(33-36(34)20(2,3)4,13-6-7-18(25)17(11-13)22(28,29)30)14-9-15(24)12-16(10-14)35-23(31,32)19(26)27/h5-7,9-12,19,33H,1,8H2,2-4H3/t21-,36-/m1/s1.

What are the key properties of (R)-N-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]-2-methylpropane-2-sulfinamide?

(R)-N-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]-2-methylpropane-2-sulfinamide has a molecular weight of 547.48 g/mol, XLogP of 7.09, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-N-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 59459009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).