N-[(1R)-1-[4-fluoro-3-[(E)-2-phenylethenyl]phenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-methylpropane-2-sulfinamide

C34H31F6NO2S — CID 87152516

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

N-[(1R)-1-[4-fluoro-3-[(E)-2-phenylethenyl]phenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-methylpropane-2-sulfinamide (PubChem CID 87152516) has the molecular formula C34H31F6NO2S and a molecular weight of 631.68 g/mol. Its IUPAC name is N-[(1R)-1-[4-fluoro-3-[(E)-2-phenylethenyl]phenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[4-fluoro-3-[(E)-2-phenylethenyl]phenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-methylpropane-2-sulfinamide
• PubChem CID: 87152516
• Molecular Formula: C34H31F6NO2S
• Molecular Weight: 631.68 g/mol
• Exact Mass: 631.20
• IUPAC Name: N-[(1R)-1-[4-fluoro-3-[(E)-2-phenylethenyl]phenyl]-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(/C=C/c2ccccc2)c1
• InChI: InChI=1S/C34H31F6NO2S/c1-32(2,3)44(42)41-33(22-24-12-8-5-9-13-24,27-19-28(35)21-29(20-27)43-34(39,40)31(37)38)26-16-17-30(36)25(18-26)15-14-23-10-6-4-7-11-23/h4-21,31,41H,22H2,1-3H3/b15-14+/t33-,44?/m1/s1
• InChIKey: YRUDEULJMYBRGK-WPBVTMDBSA-N
• XLogP: 8.91
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.68
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(1R)-1-[4-fluoro-3-[(E)-2-phenylethenyl]phenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-methylpropane-2-sulfinamide (CID 87152516) is N-[(1R)-1-[4-fluoro-3-[(E)-2-phenylethenyl]phenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-methylpropane-2-sulfinamide.

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

The canonical SMILES for N-[(1R)-1-[4-fluoro-3-[(E)-2-phenylethenyl]phenyl]-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(/C=C/c2ccccc2)c1.

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

The InChIKey is YRUDEULJMYBRGK-WPBVTMDBSA-N. The full InChI is InChI=1S/C34H31F6NO2S/c1-32(2,3)44(42)41-33(22-24-12-8-5-9-13-24,27-19-28(35)21-29(20-27)43-34(39,40)31(37)38)26-16-17-30(36)25(18-26)15-14-23-10-6-4-7-11-23/h4-21,31,41H,22H2,1-3H3/b15-14+/t33-,44?/m1/s1.

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

N-[(1R)-1-[4-fluoro-3-[(E)-2-phenylethenyl]phenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 631.68 g/mol, XLogP of 8.91, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[4-fluoro-3-[(E)-2-phenylethenyl]phenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 87152516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).