N-[(1R)-1-[2-fluoro-3-(trifluoromethylsulfonyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide

C13H17F4NO3S2 — CID 170428484

IUPACN-[(1R)-1-[2-fluoro-3-(trifluoromethylsulfonyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide
SMILESC[C@@H](NS(=O)C(C)(C)C)c1cccc(S(=O)(=O)C(F)(F)F)c1F
InChIInChI=1S/C13H17F4NO3S2/c1-8(18-22(19)12(2,3)4)9-6-5-7-10(11(9)14)23(20,21)13(15,16)17/h5-8,18H,1-4H3/t8-,22?/m1/s1
InChIKeyXIMGRWMTVDIBKL-CLDGFBLDSA-N
MW375.41 g/mol
LogP3.23
Rot. Bonds4

About N-[(1R)-1-[2-fluoro-3-(trifluoromethylsulfonyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide

N-[(1R)-1-[2-fluoro-3-(trifluoromethylsulfonyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide (PubChem CID 170428484) has the molecular formula C13H17F4NO3S2 and a molecular weight of 375.41 g/mol. Its IUPAC name is N-[(1R)-1-[2-fluoro-3-(trifluoromethylsulfonyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(1R)-1-[2-fluoro-3-(trifluoromethylsulfonyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide
PubChem CID170428484
Molecular FormulaC13H17F4NO3S2
Molecular Weight375.41 g/mol
Exact Mass375.06
IUPAC NameN-[(1R)-1-[2-fluoro-3-(trifluoromethylsulfonyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide
SMILESC[C@@H](NS(=O)C(C)(C)C)c1cccc(S(=O)(=O)C(F)(F)F)c1F
InChIInChI=1S/C13H17F4NO3S2/c1-8(18-22(19)12(2,3)4)9-6-5-7-10(11(9)14)23(20,21)13(15,16)17/h5-8,18H,1-4H3/t8-,22?/m1/s1
InChIKeyXIMGRWMTVDIBKL-CLDGFBLDSA-N
XLogP3.23
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 162452444
(R)-N-[1-[3-(1,1-difluoro-2,3-dihydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 164579604
(R)-N-[1-(2-chloro-3-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 172536184
(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
(R)-N-[(1R)-1-(3-chloro-2-methylphenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 162452443
N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 134585706
N-[(1R)-1-(2,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 138690058
tert-butyl 3-[[3-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]-2-fluorophenyl]-difluoromethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 169313634
(R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 118230707
N-[(1S)-1-(2,5-difluoro-4-propan-2-ylphenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 130273068
(R)-N-[(1S)-1-(2-fluoro-5-methylphenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 169081085
(R)-N-[(1R)-1-(4-bromo-2-chloro-3-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 163603996

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[2-fluoro-3-(trifluoromethylsulfonyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(1R)-1-[2-fluoro-3-(trifluoromethylsulfonyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide (CID 170428484) is N-[(1R)-1-[2-fluoro-3-(trifluoromethylsulfonyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(1R)-1-[2-fluoro-3-(trifluoromethylsulfonyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(1R)-1-[2-fluoro-3-(trifluoromethylsulfonyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide is C[C@@H](NS(=O)C(C)(C)C)c1cccc(S(=O)(=O)C(F)(F)F)c1F.
What is the InChIKey of N-[(1R)-1-[2-fluoro-3-(trifluoromethylsulfonyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is XIMGRWMTVDIBKL-CLDGFBLDSA-N. The full InChI is InChI=1S/C13H17F4NO3S2/c1-8(18-22(19)12(2,3)4)9-6-5-7-10(11(9)14)23(20,21)13(15,16)17/h5-8,18H,1-4H3/t8-,22?/m1/s1.
What are the key properties of N-[(1R)-1-[2-fluoro-3-(trifluoromethylsulfonyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide?
N-[(1R)-1-[2-fluoro-3-(trifluoromethylsulfonyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 375.41 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[2-fluoro-3-(trifluoromethylsulfonyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 170428484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).