(R)-N-[(1R)-1-(4-bromo-2-chloro-3-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide

C12H16BrClFNOS — CID 163603996

IUPAC(R)-N-[(1R)-1-(4-bromo-2-chloro-3-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
SMILESC[C@@H](N[S@](=O)C(C)(C)C)c1ccc(Br)c(F)c1Cl
InChIInChI=1S/C12H16BrClFNOS/c1-7(16-18(17)12(2,3)4)8-5-6-9(13)11(15)10(8)14/h5-7,16H,1-4H3/t7-,18-/m1/s1
InChIKeyHAEPSDUCMBKJLY-LWESTGQBSA-N
MW356.69 g/mol
LogP4.35
Rot. Bonds3

About (R)-N-[(1R)-1-(4-bromo-2-chloro-3-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide

(R)-N-[(1R)-1-(4-bromo-2-chloro-3-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide (PubChem CID 163603996) has the molecular formula C12H16BrClFNOS and a molecular weight of 356.69 g/mol. Its IUPAC name is (R)-N-[(1R)-1-(4-bromo-2-chloro-3-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[(1R)-1-(4-bromo-2-chloro-3-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
PubChem CID163603996
Molecular FormulaC12H16BrClFNOS
Molecular Weight356.69 g/mol
Exact Mass354.98
IUPAC Name(R)-N-[(1R)-1-(4-bromo-2-chloro-3-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
SMILESC[C@@H](N[S@](=O)C(C)(C)C)c1ccc(Br)c(F)c1Cl
InChIInChI=1S/C12H16BrClFNOS/c1-7(16-18(17)12(2,3)4)8-5-6-9(13)11(15)10(8)14/h5-7,16H,1-4H3/t7-,18-/m1/s1
InChIKeyHAEPSDUCMBKJLY-LWESTGQBSA-N
XLogP4.35
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.69
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(R)-N-[1-(2-chloro-3-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 172536184
N-[(1R)-1-(2-bromo-5-chlorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 121362441
(R)-N-[(1S)-1-(4-bromo-2,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 90347558
N-[(1R)-1-(5-bromo-2-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 126531678
(R)-N-[(1R)-1-(5-bromo-2,3-dihydro-1,4-benzodioxin-8-yl)ethyl]-2-methylpropane-2-sulfinamide
CID 129130084
(S)-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 11565570
N-[(1R)-1-(2,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 138690058
(S)-N-[(1S)-1-(4-bromophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 86732639
(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
N-[(1S)-1-(4-bromo-2-methoxyphenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 139530916

Frequently Asked Questions

What is the IUPAC name of (R)-N-[(1R)-1-(4-bromo-2-chloro-3-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[(1R)-1-(4-bromo-2-chloro-3-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide (CID 163603996) is (R)-N-[(1R)-1-(4-bromo-2-chloro-3-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[(1R)-1-(4-bromo-2-chloro-3-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[(1R)-1-(4-bromo-2-chloro-3-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide is C[C@@H](N[S@](=O)C(C)(C)C)c1ccc(Br)c(F)c1Cl.
What is the InChIKey of (R)-N-[(1R)-1-(4-bromo-2-chloro-3-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is HAEPSDUCMBKJLY-LWESTGQBSA-N. The full InChI is InChI=1S/C12H16BrClFNOS/c1-7(16-18(17)12(2,3)4)8-5-6-9(13)11(15)10(8)14/h5-7,16H,1-4H3/t7-,18-/m1/s1.
What are the key properties of (R)-N-[(1R)-1-(4-bromo-2-chloro-3-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide?
(R)-N-[(1R)-1-(4-bromo-2-chloro-3-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 356.69 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[(1R)-1-(4-bromo-2-chloro-3-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 163603996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).