N-[(2R)-1-[S-(2-cyanopropan-2-yl)-N-(trideuteriomethyl)sulfonimidoyl]-2-(2-fluorophenyl)propan-2-yl]-2-methylpropane-2-sulfinamide

C18H28FN3O2S2 — CID 134281754

IUPACN-[(2R)-1-[S-(2-cyanopropan-2-yl)-N-(trideuteriomethyl)sulfonimidoyl]-2-(2-fluorophenyl)propan-2-yl]-2-methylpropane-2-sulfinamide
SMILES[2H]C([2H])([2H])N=S(=O)(C[C@](C)(NS(=O)C(C)(C)C)c1ccccc1F)C(C)(C)C#N
InChIInChI=1S/C18H28FN3O2S2/c1-16(2,3)25(23)22-18(6,14-10-8-9-11-15(14)19)13-26(24,21-7)17(4,5)12-20/h8-11,22H,13H2,1-7H3/t18-,25?,26?/m0/s1/i7D3
InChIKeyLYGUDGVQOZEYMJ-DURCOFLQSA-N
MW404.59 g/mol
LogP3.49
Rot. Bonds7

About N-[(2R)-1-[S-(2-cyanopropan-2-yl)-N-(trideuteriomethyl)sulfonimidoyl]-2-(2-fluorophenyl)propan-2-yl]-2-methylpropane-2-sulfinamide

N-[(2R)-1-[S-(2-cyanopropan-2-yl)-N-(trideuteriomethyl)sulfonimidoyl]-2-(2-fluorophenyl)propan-2-yl]-2-methylpropane-2-sulfinamide (PubChem CID 134281754) has the molecular formula C18H28FN3O2S2 and a molecular weight of 404.59 g/mol. Its IUPAC name is N-[(2R)-1-[S-(2-cyanopropan-2-yl)-N-(trideuteriomethyl)sulfonimidoyl]-2-(2-fluorophenyl)propan-2-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(2R)-1-[S-(2-cyanopropan-2-yl)-N-(trideuteriomethyl)sulfonimidoyl]-2-(2-fluorophenyl)propan-2-yl]-2-methylpropane-2-sulfinamide
PubChem CID134281754
Molecular FormulaC18H28FN3O2S2
Molecular Weight404.59 g/mol
Exact Mass404.18
IUPAC NameN-[(2R)-1-[S-(2-cyanopropan-2-yl)-N-(trideuteriomethyl)sulfonimidoyl]-2-(2-fluorophenyl)propan-2-yl]-2-methylpropane-2-sulfinamide
SMILES[2H]C([2H])([2H])N=S(=O)(C[C@](C)(NS(=O)C(C)(C)C)c1ccccc1F)C(C)(C)C#N
InChIInChI=1S/C18H28FN3O2S2/c1-16(2,3)25(23)22-18(6,14-10-8-9-11-15(14)19)13-26(24,21-7)17(4,5)12-20/h8-11,22H,13H2,1-7H3/t18-,25?,26?/m0/s1/i7D3
InChIKeyLYGUDGVQOZEYMJ-DURCOFLQSA-N
XLogP3.49
TPSA82.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.59
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(S)-N-[(2R)-2-(5-bromo-2-fluorophenyl)-1-(2-cyanopropan-2-ylsulfonyl)propan-2-yl]-2-methylpropane-2-sulfinamide
CID 129409300
2-[S-[(2S)-2-amino-3-fluoro-2-(2-fluorophenyl)propyl]-N-methylsulfonimidoyl]-2-methylpropanenitrile;2-[S-[(2S)-2-amino-3-fluoro-2-(2-fluorophenyl)propyl]-N-methylsulfonimidoyl]-2-methylpropanenitrile
CID 162011888
(R)-N-[(2S)-2-(2-fluorophenyl)pent-4-en-2-yl]-2-methylpropane-2-sulfinamide
CID 118399552
(R)-N-[(2S)-2-(2-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
CID 123856021
(R)-N-[(2R)-2-(3-bromo-2,6-difluorophenyl)-1-(2-cyanopropan-2-ylsulfonyl)propan-2-yl]-2-methylpropane-2-sulfinamide
CID 129409315
N-[(1S)-1-cyano-2,2,2-trifluoro-1-phenylethyl]-2-methylpropane-2-sulfinamide
CID 102178621
2-methyl-N-[1,3,3-trifluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]propane-2-sulfinamide
CID 121334358
N-[(2R)-2-(5-bromo-2-fluorophenyl)-1-(1-cyanocyclopropyl)sulfonylpropan-2-yl]-2-methylpropane-2-sulfinamide
CID 86715945
N-[(2R,3R)-3-fluoro-2-(2-fluorophenyl)-3-methyl-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
CID 90302994
N-[(2S)-2-(2-fluorophenyl)-3-methyl-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
CID 126733747
(S)-N-[(2R,3S)-3-fluoro-2-(2-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
CID 163877972
N-[(2R,4S)-2-(2,3-difluorophenyl)-5,5,5-trifluoro-4-hydroxypentan-2-yl]-2-methylpropane-2-sulfinamide
CID 90373007

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[S-(2-cyanopropan-2-yl)-N-(trideuteriomethyl)sulfonimidoyl]-2-(2-fluorophenyl)propan-2-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(2R)-1-[S-(2-cyanopropan-2-yl)-N-(trideuteriomethyl)sulfonimidoyl]-2-(2-fluorophenyl)propan-2-yl]-2-methylpropane-2-sulfinamide (CID 134281754) is N-[(2R)-1-[S-(2-cyanopropan-2-yl)-N-(trideuteriomethyl)sulfonimidoyl]-2-(2-fluorophenyl)propan-2-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(2R)-1-[S-(2-cyanopropan-2-yl)-N-(trideuteriomethyl)sulfonimidoyl]-2-(2-fluorophenyl)propan-2-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(2R)-1-[S-(2-cyanopropan-2-yl)-N-(trideuteriomethyl)sulfonimidoyl]-2-(2-fluorophenyl)propan-2-yl]-2-methylpropane-2-sulfinamide is [2H]C([2H])([2H])N=S(=O)(C[C@](C)(NS(=O)C(C)(C)C)c1ccccc1F)C(C)(C)C#N.
What is the InChIKey of N-[(2R)-1-[S-(2-cyanopropan-2-yl)-N-(trideuteriomethyl)sulfonimidoyl]-2-(2-fluorophenyl)propan-2-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is LYGUDGVQOZEYMJ-DURCOFLQSA-N. The full InChI is InChI=1S/C18H28FN3O2S2/c1-16(2,3)25(23)22-18(6,14-10-8-9-11-15(14)19)13-26(24,21-7)17(4,5)12-20/h8-11,22H,13H2,1-7H3/t18-,25?,26?/m0/s1/i7D3.
What are the key properties of N-[(2R)-1-[S-(2-cyanopropan-2-yl)-N-(trideuteriomethyl)sulfonimidoyl]-2-(2-fluorophenyl)propan-2-yl]-2-methylpropane-2-sulfinamide?
N-[(2R)-1-[S-(2-cyanopropan-2-yl)-N-(trideuteriomethyl)sulfonimidoyl]-2-(2-fluorophenyl)propan-2-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 404.59 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[S-(2-cyanopropan-2-yl)-N-(trideuteriomethyl)sulfonimidoyl]-2-(2-fluorophenyl)propan-2-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 134281754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).