(R)-N-[(1S)-1-(4-bromo-2,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide

C12H16BrF2NOS — CID 90347558

IUPAC(R)-N-[(1S)-1-(4-bromo-2,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
SMILESC[C@H](N[S@](=O)C(C)(C)C)c1cc(F)c(Br)cc1F
InChIInChI=1S/C12H16BrF2NOS/c1-7(16-18(17)12(2,3)4)8-5-11(15)9(13)6-10(8)14/h5-7,16H,1-4H3/t7-,18+/m0/s1
InChIKeyUEHPLIMLAQRUMF-ULCDLSAGSA-N
MW340.23 g/mol
LogP3.84
Rot. Bonds3

About (R)-N-[(1S)-1-(4-bromo-2,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide

(R)-N-[(1S)-1-(4-bromo-2,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide (PubChem CID 90347558) has the molecular formula C12H16BrF2NOS and a molecular weight of 340.23 g/mol. Its IUPAC name is (R)-N-[(1S)-1-(4-bromo-2,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[(1S)-1-(4-bromo-2,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
PubChem CID90347558
Molecular FormulaC12H16BrF2NOS
Molecular Weight340.23 g/mol
Exact Mass339.01
IUPAC Name(R)-N-[(1S)-1-(4-bromo-2,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
SMILESC[C@H](N[S@](=O)C(C)(C)C)c1cc(F)c(Br)cc1F
InChIInChI=1S/C12H16BrF2NOS/c1-7(16-18(17)12(2,3)4)8-5-11(15)9(13)6-10(8)14/h5-7,16H,1-4H3/t7-,18+/m0/s1
InChIKeyUEHPLIMLAQRUMF-ULCDLSAGSA-N
XLogP3.84
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.23
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-(2,5-difluoro-4-propan-2-ylphenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 130273068
N-[(1R)-1-(5-bromo-2-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 126531678
N-[1-[4-(chloromethyl)-2,5-difluorophenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 121432530
N-[(1R)-1-(2,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 138690058
(R)-N-[(1S)-1-(2-fluoro-5-methylphenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 169081085
N-[(1R)-1-(2-bromo-5-chlorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 121362441
(R)-N-[(1R)-1-(4-bromo-2-chloro-3-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 163603996
N-[(1S)-1-[2,5-difluoro-4-(4-methylimidazol-1-yl)phenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 90415655
(R)-N-[1-(2-chloro-3-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 172536184
N-[1-(5-bromo-1-methyl-2-oxo-4-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide
CID 122588655
(S)-N-[(1R)-1-(5-cyclopropyl-2-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 170942635
N-[(1S)-1-[2-fluoro-4-(1-methylcyclopropyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 89479061

Frequently Asked Questions

What is the IUPAC name of (R)-N-[(1S)-1-(4-bromo-2,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[(1S)-1-(4-bromo-2,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide (CID 90347558) is (R)-N-[(1S)-1-(4-bromo-2,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[(1S)-1-(4-bromo-2,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[(1S)-1-(4-bromo-2,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide is C[C@H](N[S@](=O)C(C)(C)C)c1cc(F)c(Br)cc1F.
What is the InChIKey of (R)-N-[(1S)-1-(4-bromo-2,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is UEHPLIMLAQRUMF-ULCDLSAGSA-N. The full InChI is InChI=1S/C12H16BrF2NOS/c1-7(16-18(17)12(2,3)4)8-5-11(15)9(13)6-10(8)14/h5-7,16H,1-4H3/t7-,18+/m0/s1.
What are the key properties of (R)-N-[(1S)-1-(4-bromo-2,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide?
(R)-N-[(1S)-1-(4-bromo-2,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 340.23 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[(1S)-1-(4-bromo-2,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 90347558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).