N-[1-(3-bromo-2,6-difluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide

C12H14BrF2NOS — CID 86715733

IUPACN-[1-(3-bromo-2,6-difluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
SMILESCC(=NS(=O)C(C)(C)C)c1c(F)ccc(Br)c1F
InChIInChI=1S/C12H14BrF2NOS/c1-7(16-18(17)12(2,3)4)10-9(14)6-5-8(13)11(10)15/h5-6H,1-4H3
InChIKeyLUDWWHPIKDUGLL-UHFFFAOYSA-N
MW338.22 g/mol
LogP4.00
Rot. Bonds2

About N-[1-(3-bromo-2,6-difluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide

N-[1-(3-bromo-2,6-difluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide (PubChem CID 86715733) has the molecular formula C12H14BrF2NOS and a molecular weight of 338.22 g/mol. Its IUPAC name is N-[1-(3-bromo-2,6-difluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[1-(3-bromo-2,6-difluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
PubChem CID86715733
Molecular FormulaC12H14BrF2NOS
Molecular Weight338.22 g/mol
Exact Mass336.99
IUPAC NameN-[1-(3-bromo-2,6-difluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
SMILESCC(=NS(=O)C(C)(C)C)c1c(F)ccc(Br)c1F
InChIInChI=1S/C12H14BrF2NOS/c1-7(16-18(17)12(2,3)4)10-9(14)6-5-8(13)11(10)15/h5-6H,1-4H3
InChIKeyLUDWWHPIKDUGLL-UHFFFAOYSA-N
XLogP4.00
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.22
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(NE,S)-2-methyl-N-[1-(2,4,6-trifluorophenyl)ethylidene]propane-2-sulfinamide
CID 51063977
(NE,R)-N-[1-(6-bromo-3-fluoro-2-pyridinyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 89095383
(NE,R)-N-[1-(4-bromo-2-fluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 153436878
(NZ,R)-N-[1-(2,3-difluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 90373303
N-[1-(5-bromo-3-fluorothiophen-2-yl)ethylidene]-2-methylpropane-2-sulfinamide
CID 123908069
(S)-N-[1-(3-fluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 131748352
(NE)-N-[1-(1-bromo-7-fluoro-3-methyl-4-oxoquinolizin-2-yl)ethylidene]-2-methylpropane-2-sulfinamide
CID 129262511
(R)-N-[1-(3-bromo-2-methylphenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 123770809
(R)-N-[1-(4-fluoro-3-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 123956228
(R)-N-[1-(2-chloro-3-fluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 86732268
(R)-N-[1-(3-amino-2-fluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 152664377
(NE,S)-N-[1-(2-fluoro-5-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 59250642

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromo-2,6-difluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[1-(3-bromo-2,6-difluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide (CID 86715733) is N-[1-(3-bromo-2,6-difluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[1-(3-bromo-2,6-difluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[1-(3-bromo-2,6-difluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide is CC(=NS(=O)C(C)(C)C)c1c(F)ccc(Br)c1F.
What is the InChIKey of N-[1-(3-bromo-2,6-difluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is LUDWWHPIKDUGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF2NOS/c1-7(16-18(17)12(2,3)4)10-9(14)6-5-8(13)11(10)15/h5-6H,1-4H3.
What are the key properties of N-[1-(3-bromo-2,6-difluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide?
N-[1-(3-bromo-2,6-difluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 338.22 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromo-2,6-difluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 86715733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).