N-[(1R)-1-(3-fluoro-4-propan-2-yloxyphenyl)-2-[4-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]ethyl]-2-methylpropane-2-sulfinamide

C29H31F6NO3S — CID 87758209

About N-[(1R)-1-(3-fluoro-4-propan-2-yloxyphenyl)-2-[4-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]ethyl]-2-methylpropane-2-sulfinamide

N-[(1R)-1-(3-fluoro-4-propan-2-yloxyphenyl)-2-[4-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]ethyl]-2-methylpropane-2-sulfinamide (PubChem CID 87758209) has the molecular formula C29H31F6NO3S and a molecular weight of 587.63 g/mol. Its IUPAC name is N-[(1R)-1-(3-fluoro-4-propan-2-yloxyphenyl)-2-[4-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]ethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

• Compound Name: N-[(1R)-1-(3-fluoro-4-propan-2-yloxyphenyl)-2-[4-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]ethyl]-2-methylpropane-2-sulfinamide
• PubChem CID: 87758209
• Molecular Formula: C29H31F6NO3S
• Molecular Weight: 587.63 g/mol
• Exact Mass: 587.19
• IUPAC Name: N-[(1R)-1-(3-fluoro-4-propan-2-yloxyphenyl)-2-[4-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]ethyl]-2-methylpropane-2-sulfinamide
• SMILES: CC(C)Oc1ccc([C@@H](Cc2ccc(-c3cc(F)cc(OC(F)(F)C(F)F)c3)cc2)NS(=O)C(C)(C)C)cc1F
• InChI: InChI=1S/C29H31F6NO3S/c1-17(2)38-26-11-10-20(15-24(26)31)25(36-40(37)28(3,4)5)12-18-6-8-19(9-7-18)21-13-22(30)16-23(14-21)39-29(34,35)27(32)33/h6-11,13-17,25,27,36H,12H2,1-5H3/t25-,40?/m1/s1
• InChIKey: RACRAWMILGQTSF-OFHKGUOFSA-N
• XLogP: 7.99
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.63
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(1R)-1-(3-fluoro-4-propan-2-yloxyphenyl)-2-[4-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]ethyl]-2-methylpropane-2-sulfinamide (CID 87758209) is N-[(1R)-1-(3-fluoro-4-propan-2-yloxyphenyl)-2-[4-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]ethyl]-2-methylpropane-2-sulfinamide.

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

The canonical SMILES for N-[(1R)-1-(3-fluoro-4-propan-2-yloxyphenyl)-2-[4-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]ethyl]-2-methylpropane-2-sulfinamide is CC(C)Oc1ccc([C@@H](Cc2ccc(-c3cc(F)cc(OC(F)(F)C(F)F)c3)cc2)NS(=O)C(C)(C)C)cc1F.

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

The InChIKey is RACRAWMILGQTSF-OFHKGUOFSA-N. The full InChI is InChI=1S/C29H31F6NO3S/c1-17(2)38-26-11-10-20(15-24(26)31)25(36-40(37)28(3,4)5)12-18-6-8-19(9-7-18)21-13-22(30)16-23(14-21)39-29(34,35)27(32)33/h6-11,13-17,25,27,36H,12H2,1-5H3/t25-,40?/m1/s1.

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

N-[(1R)-1-(3-fluoro-4-propan-2-yloxyphenyl)-2-[4-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]ethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 587.63 g/mol, XLogP of 7.99, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-(3-fluoro-4-propan-2-yloxyphenyl)-2-[4-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]ethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 87758209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).