N-[(1R,2R)-1-(6-bromo-2-pyridinyl)-2-fluorobutyl]-2-methylpropane-2-sulfinamide

C13H20BrFN2OS — CID 118663588

IUPACN-[(1R,2R)-1-(6-bromo-2-pyridinyl)-2-fluorobutyl]-2-methylpropane-2-sulfinamide
SMILESCC[C@@H](F)[C@H](NS(=O)C(C)(C)C)c1cccc(Br)n1
InChIInChI=1S/C13H20BrFN2OS/c1-5-9(15)12(17-19(18)13(2,3)4)10-7-6-8-11(14)16-10/h6-9,12,17H,5H2,1-4H3/t9-,12+,19?/m1/s1
InChIKeyGLTVGLZEYJMMSL-ZACZNYNVSA-N
MW351.29 g/mol
LogP3.69
Rot. Bonds5

About N-[(1R,2R)-1-(6-bromo-2-pyridinyl)-2-fluorobutyl]-2-methylpropane-2-sulfinamide

N-[(1R,2R)-1-(6-bromo-2-pyridinyl)-2-fluorobutyl]-2-methylpropane-2-sulfinamide (PubChem CID 118663588) has the molecular formula C13H20BrFN2OS and a molecular weight of 351.29 g/mol. Its IUPAC name is N-[(1R,2R)-1-(6-bromo-2-pyridinyl)-2-fluorobutyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(1R,2R)-1-(6-bromo-2-pyridinyl)-2-fluorobutyl]-2-methylpropane-2-sulfinamide
PubChem CID118663588
Molecular FormulaC13H20BrFN2OS
Molecular Weight351.29 g/mol
Exact Mass350.05
IUPAC NameN-[(1R,2R)-1-(6-bromo-2-pyridinyl)-2-fluorobutyl]-2-methylpropane-2-sulfinamide
SMILESCC[C@@H](F)[C@H](NS(=O)C(C)(C)C)c1cccc(Br)n1
InChIInChI=1S/C13H20BrFN2OS/c1-5-9(15)12(17-19(18)13(2,3)4)10-7-6-8-11(14)16-10/h6-9,12,17H,5H2,1-4H3/t9-,12+,19?/m1/s1
InChIKeyGLTVGLZEYJMMSL-ZACZNYNVSA-N
XLogP3.69
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.29
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-1-(6-bromo-2-pyridinyl)-2-fluorobutyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(1R,2R)-1-(6-bromo-2-pyridinyl)-2-fluorobutyl]-2-methylpropane-2-sulfinamide (CID 118663588) is N-[(1R,2R)-1-(6-bromo-2-pyridinyl)-2-fluorobutyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(1R,2R)-1-(6-bromo-2-pyridinyl)-2-fluorobutyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(1R,2R)-1-(6-bromo-2-pyridinyl)-2-fluorobutyl]-2-methylpropane-2-sulfinamide is CC[C@@H](F)[C@H](NS(=O)C(C)(C)C)c1cccc(Br)n1.
What is the InChIKey of N-[(1R,2R)-1-(6-bromo-2-pyridinyl)-2-fluorobutyl]-2-methylpropane-2-sulfinamide?
The InChIKey is GLTVGLZEYJMMSL-ZACZNYNVSA-N. The full InChI is InChI=1S/C13H20BrFN2OS/c1-5-9(15)12(17-19(18)13(2,3)4)10-7-6-8-11(14)16-10/h6-9,12,17H,5H2,1-4H3/t9-,12+,19?/m1/s1.
What are the key properties of N-[(1R,2R)-1-(6-bromo-2-pyridinyl)-2-fluorobutyl]-2-methylpropane-2-sulfinamide?
N-[(1R,2R)-1-(6-bromo-2-pyridinyl)-2-fluorobutyl]-2-methylpropane-2-sulfinamide has a molecular weight of 351.29 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-1-(6-bromo-2-pyridinyl)-2-fluorobutyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 118663588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).