(S)-N-[1-(6-bromo-2-pyridinyl)-3,3-difluorobutylidene]-2-methylpropane-2-sulfinamide

C13H17BrF2N2OS — CID 163735803

IUPAC(S)-N-[1-(6-bromo-2-pyridinyl)-3,3-difluorobutylidene]-2-methylpropane-2-sulfinamide
SMILESCC(F)(F)CC(=N[S@@](=O)C(C)(C)C)c1cccc(Br)n1
InChIInChI=1S/C13H17BrF2N2OS/c1-12(2,3)20(19)18-10(8-13(4,15)16)9-6-5-7-11(14)17-9/h5-7H,8H2,1-4H3/t20-/m0/s1
InChIKeyLDMCNCLLLWREDJ-FQEVSTJZSA-N
MW367.26 g/mol
LogP4.14
Rot. Bonds4

About (S)-N-[1-(6-bromo-2-pyridinyl)-3,3-difluorobutylidene]-2-methylpropane-2-sulfinamide

(S)-N-[1-(6-bromo-2-pyridinyl)-3,3-difluorobutylidene]-2-methylpropane-2-sulfinamide (PubChem CID 163735803) has the molecular formula C13H17BrF2N2OS and a molecular weight of 367.26 g/mol. Its IUPAC name is (S)-N-[1-(6-bromo-2-pyridinyl)-3,3-difluorobutylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[1-(6-bromo-2-pyridinyl)-3,3-difluorobutylidene]-2-methylpropane-2-sulfinamide
PubChem CID163735803
Molecular FormulaC13H17BrF2N2OS
Molecular Weight367.26 g/mol
Exact Mass366.02
IUPAC Name(S)-N-[1-(6-bromo-2-pyridinyl)-3,3-difluorobutylidene]-2-methylpropane-2-sulfinamide
SMILESCC(F)(F)CC(=N[S@@](=O)C(C)(C)C)c1cccc(Br)n1
InChIInChI=1S/C13H17BrF2N2OS/c1-12(2,3)20(19)18-10(8-13(4,15)16)9-6-5-7-11(14)17-9/h5-7H,8H2,1-4H3/t20-/m0/s1
InChIKeyLDMCNCLLLWREDJ-FQEVSTJZSA-N
XLogP4.14
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.26
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(NE,R)-N-[1-(6-bromo-2-pyridinyl)-4,4,4-trifluorobutylidene]-2-methylpropane-2-sulfinamide
CID 118664091
(NE,R)-N-[1-(6-bromo-2-pyridinyl)-2-fluoropropylidene]-2-methylpropane-2-sulfinamide
CID 118670701
1-(6-bromo-2-pyridinyl)-3,3-difluorobutan-1-one
CID 118670699
1-(6-bromo-2-pyridinyl)-4-[tert-butyl(dimethyl)silyl]oxybutan-1-one;(R)-N-[1-(6-bromo-2-pyridinyl)-4-[tert-butyl(dimethyl)silyl]oxybutylidene]-2-methylpropane-2-sulfinamide;(R)-2-methylpropane-2-sulfinamide
CID 160795756
(NE,R)-N-[1-(6-bromo-3-fluoro-2-pyridinyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 89095383
(NE,R)-N-[1-(6-bromo-3-pyridinyl)propylidene]-2-methylpropane-2-sulfinamide
CID 59278489
N-[1-(6-cyano-2-pyridinyl)-3-cyclopropylpropylidene]-2-methylpropane-2-sulfinamide
CID 141464942
(NE,R)-N-[1-(4-bromo-2-pyridinyl)propylidene]-2-methylpropane-2-sulfinamide
CID 163271644
1-(6-bromo-2-pyridinyl)-3,3-difluorobutan-1-ol
CID 118670698
(R)-N-[1-(2-bromo-4-pyridinyl)butylidene]-2-methylpropane-2-sulfinamide
CID 130227352
N-[(1S)-1-(6-bromo-2-pyridinyl)-2-fluoropropyl]-2-methylpropane-2-sulfinamide
CID 130227349
6-bromo-N-propan-2-yl-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide
CID 103889742

Frequently Asked Questions

What is the IUPAC name of (S)-N-[1-(6-bromo-2-pyridinyl)-3,3-difluorobutylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[1-(6-bromo-2-pyridinyl)-3,3-difluorobutylidene]-2-methylpropane-2-sulfinamide (CID 163735803) is (S)-N-[1-(6-bromo-2-pyridinyl)-3,3-difluorobutylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[1-(6-bromo-2-pyridinyl)-3,3-difluorobutylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[1-(6-bromo-2-pyridinyl)-3,3-difluorobutylidene]-2-methylpropane-2-sulfinamide is CC(F)(F)CC(=N[S@@](=O)C(C)(C)C)c1cccc(Br)n1.
What is the InChIKey of (S)-N-[1-(6-bromo-2-pyridinyl)-3,3-difluorobutylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is LDMCNCLLLWREDJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C13H17BrF2N2OS/c1-12(2,3)20(19)18-10(8-13(4,15)16)9-6-5-7-11(14)17-9/h5-7H,8H2,1-4H3/t20-/m0/s1.
What are the key properties of (S)-N-[1-(6-bromo-2-pyridinyl)-3,3-difluorobutylidene]-2-methylpropane-2-sulfinamide?
(S)-N-[1-(6-bromo-2-pyridinyl)-3,3-difluorobutylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 367.26 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[1-(6-bromo-2-pyridinyl)-3,3-difluorobutylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 163735803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).