(R)-N-[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]-2-methylpropane-2-sulfinamide;ethyl 2-[3-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-2-fluorophenyl]-2,2-difluoroacetate

C30H40F6N2O5S2 — CID 158569969

About (R)-N-[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]-2-methylpropane-2-sulfinamide;ethyl 2-[3-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-2-fluorophenyl]-2,2-difluoroacetate

(R)-N-[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]-2-methylpropane-2-sulfinamide;ethyl 2-[3-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-2-fluorophenyl]-2,2-difluoroacetate (PubChem CID 158569969) has the molecular formula C30H40F6N2O5S2 and a molecular weight of 686.78 g/mol. Its IUPAC name is (R)-N-[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]-2-methylpropane-2-sulfinamide;ethyl 2-[3-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-2-fluorophenyl]-2,2-difluoroacetate.

Molecular Properties

• Compound Name: (R)-N-[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]-2-methylpropane-2-sulfinamide;ethyl 2-[3-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-2-fluorophenyl]-2,2-difluoroacetate
• PubChem CID: 158569969
• Molecular Formula: C30H40F6N2O5S2
• Molecular Weight: 686.78 g/mol
• Exact Mass: 686.23
• IUPAC Name: (R)-N-[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]-2-methylpropane-2-sulfinamide;ethyl 2-[3-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-2-fluorophenyl]-2,2-difluoroacetate
• SMILES: CCOC(=O)C(F)(F)c1cccc(C(C)=N[S@](=O)C(C)(C)C)c1F.C[C@@H](N[S@](=O)C(C)(C)C)c1cccc(C(F)(F)CO)c1F
• InChI: InChI=1S/C16H20F3NO3S.C14H20F3NO2S/c1-6-23-14(21)16(18,19)12-9-7-8-11(13(12)17)10(2)20-24(22)15(3,4)5;1-9(18-21(20)13(2,3)4)10-6-5-7-11(12(10)15)14(16,17)8-19/h7-9H,6H2,1-5H3;5-7,9,18-19H,8H2,1-4H3/t24-;9-,21-/m11/s1
• InChIKey: HRYNVMQRIIBQAI-DUKUGAACSA-N
• XLogP: 6.77
• TPSA: 105.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.78
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (R)-N-[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]-2-methylpropane-2-sulfinamide;ethyl 2-[3-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-2-fluorophenyl]-2,2-difluoroacetate?

The IUPAC name of (R)-N-[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]-2-methylpropane-2-sulfinamide;ethyl 2-[3-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-2-fluorophenyl]-2,2-difluoroacetate (CID 158569969) is (R)-N-[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]-2-methylpropane-2-sulfinamide;ethyl 2-[3-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-2-fluorophenyl]-2,2-difluoroacetate.

What is the SMILES notation for (R)-N-[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]-2-methylpropane-2-sulfinamide;ethyl 2-[3-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-2-fluorophenyl]-2,2-difluoroacetate?

The canonical SMILES for (R)-N-[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]-2-methylpropane-2-sulfinamide;ethyl 2-[3-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-2-fluorophenyl]-2,2-difluoroacetate is CCOC(=O)C(F)(F)c1cccc(C(C)=N[S@](=O)C(C)(C)C)c1F.C[C@@H](N[S@](=O)C(C)(C)C)c1cccc(C(F)(F)CO)c1F.

What is the InChIKey of (R)-N-[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]-2-methylpropane-2-sulfinamide;ethyl 2-[3-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-2-fluorophenyl]-2,2-difluoroacetate?

The InChIKey is HRYNVMQRIIBQAI-DUKUGAACSA-N. The full InChI is InChI=1S/C16H20F3NO3S.C14H20F3NO2S/c1-6-23-14(21)16(18,19)12-9-7-8-11(13(12)17)10(2)20-24(22)15(3,4)5;1-9(18-21(20)13(2,3)4)10-6-5-7-11(12(10)15)14(16,17)8-19/h7-9H,6H2,1-5H3;5-7,9,18-19H,8H2,1-4H3/t24-;9-,21-/m11/s1.

What are the key properties of (R)-N-[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]-2-methylpropane-2-sulfinamide;ethyl 2-[3-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-2-fluorophenyl]-2,2-difluoroacetate?

(R)-N-[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]-2-methylpropane-2-sulfinamide;ethyl 2-[3-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-2-fluorophenyl]-2,2-difluoroacetate has a molecular weight of 686.78 g/mol, XLogP of 6.77, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-N-[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]-2-methylpropane-2-sulfinamide;ethyl 2-[3-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-2-fluorophenyl]-2,2-difluoroacetate is sourced from PubChem (CID 158569969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).