magnesium;carbanide;(R)-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide;(R)-N-[[3-(difluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide;bromide

C26H37BrF4MgN2O4S2 — CID 157233975

IUPACmagnesium;carbanide;(R)-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide;(R)-N-[[3-(difluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide;bromide
SMILESCC(C)(C)[S@@](=O)N=Cc1cccc(OC(F)F)c1.C[C@H](N[S@](=O)C(C)(C)C)c1cccc(OC(F)F)c1.[Br-].[CH3-].[Mg+2]
InChIInChI=1S/C13H19F2NO2S.C12H15F2NO2S.CH3.BrH.Mg/c1-9(16-19(17)13(2,3)4)10-6-5-7-11(8-10)18-12(14)15;1-12(2,3)18(16)15-8-9-5-4-6-10(7-9)17-11(13)14;;;/h5-9,12,16H,1-4H3;4-8,11H,1-3H3;1H3;1H;/q;;-1;;+2/p-1/t9-,19+;18-;;;/m01.../s1
InChIKeyYPYOAYGKANGXDP-DXZCMMODSA-M
MW685.93 g/mol
LogP3.64
Rot. Bonds9

About magnesium;carbanide;(R)-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide;(R)-N-[[3-(difluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide;bromide

magnesium;carbanide;(R)-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide;(R)-N-[[3-(difluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide;bromide (PubChem CID 157233975) has the molecular formula C26H37BrF4MgN2O4S2 and a molecular weight of 685.93 g/mol. Its IUPAC name is magnesium;carbanide;(R)-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide;(R)-N-[[3-(difluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide;bromide.

Molecular Properties

Compound Namemagnesium;carbanide;(R)-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide;(R)-N-[[3-(difluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide;bromide
PubChem CID157233975
Molecular FormulaC26H37BrF4MgN2O4S2
Molecular Weight685.93 g/mol
Exact Mass684.12
IUPAC Namemagnesium;carbanide;(R)-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide;(R)-N-[[3-(difluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide;bromide
SMILESCC(C)(C)[S@@](=O)N=Cc1cccc(OC(F)F)c1.C[C@H](N[S@](=O)C(C)(C)C)c1cccc(OC(F)F)c1.[Br-].[CH3-].[Mg+2]
InChIInChI=1S/C13H19F2NO2S.C12H15F2NO2S.CH3.BrH.Mg/c1-9(16-19(17)13(2,3)4)10-6-5-7-11(8-10)18-12(14)15;1-12(2,3)18(16)15-8-9-5-4-6-10(7-9)17-11(13)14;;;/h5-9,12,16H,1-4H3;4-8,11H,1-3H3;1H3;1H;/q;;-1;;+2/p-1/t9-,19+;18-;;;/m01.../s1
InChIKeyYPYOAYGKANGXDP-DXZCMMODSA-M
XLogP3.64
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.93
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(NE)-N-[[3-(difluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide
CID 139428074
(R)-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 139414588
N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 139414582
3-(difluoromethoxy)benzaldehyde;(R)-N-[[3-(difluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide;(R)-2-methylpropane-2-sulfinamide
CID 157062052
N-[1-[4-(difluoromethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 69247038
(NE,R)-2-methyl-N-[[3-(3-methylphenoxy)phenyl]methylidene]propane-2-sulfinamide
CID 135367476
N-[(1R)-1-(3-ethoxyphenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 172536135
(S)-2-methyl-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]propane-2-sulfinamide;(1S)-1-[3-(trifluoromethoxy)phenyl]ethanamine;hydrochloride
CID 157229998
(R)-2-methyl-N-[[3-(4-methylphenoxy)phenyl]methylidene]propane-2-sulfinamide
CID 135366756
(R)-2-methyl-N-[1-(3-methylphenyl)ethyl]propane-2-sulfinamide
CID 140937180
(NE,R)-N-[[5-(difluoromethoxy)-2-fluorophenyl]methylidene]-2-methylpropane-2-sulfinamide
CID 134586070
(NE,R)-N-[(3-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 87105645

Frequently Asked Questions

What is the IUPAC name of magnesium;carbanide;(R)-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide;(R)-N-[[3-(difluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide;bromide?
The IUPAC name of magnesium;carbanide;(R)-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide;(R)-N-[[3-(difluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide;bromide (CID 157233975) is magnesium;carbanide;(R)-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide;(R)-N-[[3-(difluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide;bromide.
What is the SMILES notation for magnesium;carbanide;(R)-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide;(R)-N-[[3-(difluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide;bromide?
The canonical SMILES for magnesium;carbanide;(R)-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide;(R)-N-[[3-(difluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide;bromide is CC(C)(C)[S@@](=O)N=Cc1cccc(OC(F)F)c1.C[C@H](N[S@](=O)C(C)(C)C)c1cccc(OC(F)F)c1.[Br-].[CH3-].[Mg+2].
What is the InChIKey of magnesium;carbanide;(R)-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide;(R)-N-[[3-(difluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide;bromide?
The InChIKey is YPYOAYGKANGXDP-DXZCMMODSA-M. The full InChI is InChI=1S/C13H19F2NO2S.C12H15F2NO2S.CH3.BrH.Mg/c1-9(16-19(17)13(2,3)4)10-6-5-7-11(8-10)18-12(14)15;1-12(2,3)18(16)15-8-9-5-4-6-10(7-9)17-11(13)14;;;/h5-9,12,16H,1-4H3;4-8,11H,1-3H3;1H3;1H;/q;;-1;;+2/p-1/t9-,19+;18-;;;/m01.../s1.
What are the key properties of magnesium;carbanide;(R)-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide;(R)-N-[[3-(difluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide;bromide?
magnesium;carbanide;(R)-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide;(R)-N-[[3-(difluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide;bromide has a molecular weight of 685.93 g/mol, XLogP of 3.64, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;carbanide;(R)-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide;(R)-N-[[3-(difluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide;bromide is sourced from PubChem (CID 157233975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).