(R)-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide;(R)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpropane-2-sulfinamide

C26H34F6N2O2S2 — CID 161099398

IUPAC(R)-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide;(R)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpropane-2-sulfinamide
SMILESCC(=N[S@](=O)C(C)(C)C)c1cccc(C(F)F)c1F.C[C@@H](N[S@](=O)C(C)(C)C)c1cccc(C(F)F)c1F
InChIInChI=1S/C13H18F3NOS.C13H16F3NOS/c2*1-8(17-19(18)13(2,3)4)9-6-5-7-10(11(9)14)12(15)16/h5-8,12,17H,1-4H3;5-7,12H,1-4H3/t8-,19-;19-/m11/s1
InChIKeyUIFMVJPOJOCXOK-IBUZPQGZSA-N
MW584.69 g/mol
LogP7.91
Rot. Bonds7

About (R)-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide;(R)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpropane-2-sulfinamide

(R)-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide;(R)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpropane-2-sulfinamide (PubChem CID 161099398) has the molecular formula C26H34F6N2O2S2 and a molecular weight of 584.69 g/mol. Its IUPAC name is (R)-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide;(R)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide;(R)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpropane-2-sulfinamide
PubChem CID161099398
Molecular FormulaC26H34F6N2O2S2
Molecular Weight584.69 g/mol
Exact Mass584.20
IUPAC Name(R)-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide;(R)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpropane-2-sulfinamide
SMILESCC(=N[S@](=O)C(C)(C)C)c1cccc(C(F)F)c1F.C[C@@H](N[S@](=O)C(C)(C)C)c1cccc(C(F)F)c1F
InChIInChI=1S/C13H18F3NOS.C13H16F3NOS/c2*1-8(17-19(18)13(2,3)4)9-6-5-7-10(11(9)14)12(15)16/h5-8,12,17H,1-4H3;5-7,12H,1-4H3/t8-,19-;19-/m11/s1
InChIKeyUIFMVJPOJOCXOK-IBUZPQGZSA-N
XLogP7.91
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.69
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(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
(NZ,R)-N-[1-(2,3-difluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 90373303
(NZ)-N-[1-[3-(1,1-difluoro-2-hydroxypropyl)-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide
CID 167376084
(R)-N-[1-(3-amino-2-fluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 152664377
N-[(1R)-1-[2-fluoro-3-(trifluoromethylsulfonyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 170428484
N-[1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 162452444
(NZ,R)-N-[1-(2-fluoro-3-isocyanophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 172536203
(NZ,S)-N-[1-[3-(1,1-difluoroethylsulfonyl)-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide
CID 171586356
(R)-N-[1-(2-chloro-3-fluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 86732268
(R)-N-[1-(2-chloro-3-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 172536184
(R)-N-[1-[3-(1,1-difluoro-2,3-dihydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 164579604
N-[[3-(difluoromethyl)-2-fluorophenyl]methylidene]-2-methylpropane-2-sulfinamide
CID 169127067

Frequently Asked Questions

What is the IUPAC name of (R)-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide;(R)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide;(R)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpropane-2-sulfinamide (CID 161099398) is (R)-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide;(R)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide;(R)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide;(R)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpropane-2-sulfinamide is CC(=N[S@](=O)C(C)(C)C)c1cccc(C(F)F)c1F.C[C@@H](N[S@](=O)C(C)(C)C)c1cccc(C(F)F)c1F.
What is the InChIKey of (R)-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide;(R)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is UIFMVJPOJOCXOK-IBUZPQGZSA-N. The full InChI is InChI=1S/C13H18F3NOS.C13H16F3NOS/c2*1-8(17-19(18)13(2,3)4)9-6-5-7-10(11(9)14)12(15)16/h5-8,12,17H,1-4H3;5-7,12H,1-4H3/t8-,19-;19-/m11/s1.
What are the key properties of (R)-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide;(R)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpropane-2-sulfinamide?
(R)-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide;(R)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 584.69 g/mol, XLogP of 7.91, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide;(R)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 161099398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).