(4S)-4-(6-bromo-2-pyridinyl)-5-fluoro-2-methylhexane-2-sulfinamide

C12H18BrFN2OS — CID 140798424

IUPAC(4S)-4-(6-bromo-2-pyridinyl)-5-fluoro-2-methylhexane-2-sulfinamide
SMILESCC(F)[C@@H](CC(C)(C)S(N)=O)c1cccc(Br)n1
InChIInChI=1S/C12H18BrFN2OS/c1-8(14)9(7-12(2,3)18(15)17)10-5-4-6-11(13)16-10/h4-6,8-9H,7,15H2,1-3H3/t8?,9-,18?/m1/s1
InChIKeyCSWGDMOFGDEITJ-DHLVLDNUSA-N
MW337.26 g/mol
LogP3.08
Rot. Bonds5

About (4S)-4-(6-bromo-2-pyridinyl)-5-fluoro-2-methylhexane-2-sulfinamide

(4S)-4-(6-bromo-2-pyridinyl)-5-fluoro-2-methylhexane-2-sulfinamide (PubChem CID 140798424) has the molecular formula C12H18BrFN2OS and a molecular weight of 337.26 g/mol. Its IUPAC name is (4S)-4-(6-bromo-2-pyridinyl)-5-fluoro-2-methylhexane-2-sulfinamide.

Molecular Properties

Compound Name(4S)-4-(6-bromo-2-pyridinyl)-5-fluoro-2-methylhexane-2-sulfinamide
PubChem CID140798424
Molecular FormulaC12H18BrFN2OS
Molecular Weight337.26 g/mol
Exact Mass336.03
IUPAC Name(4S)-4-(6-bromo-2-pyridinyl)-5-fluoro-2-methylhexane-2-sulfinamide
SMILESCC(F)[C@@H](CC(C)(C)S(N)=O)c1cccc(Br)n1
InChIInChI=1S/C12H18BrFN2OS/c1-8(14)9(7-12(2,3)18(15)17)10-5-4-6-11(13)16-10/h4-6,8-9H,7,15H2,1-3H3/t8?,9-,18?/m1/s1
InChIKeyCSWGDMOFGDEITJ-DHLVLDNUSA-N
XLogP3.08
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 53.08
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 (4S)-4-(6-bromo-2-pyridinyl)-5-fluoro-2-methylhexane-2-sulfinamide?
The IUPAC name of (4S)-4-(6-bromo-2-pyridinyl)-5-fluoro-2-methylhexane-2-sulfinamide (CID 140798424) is (4S)-4-(6-bromo-2-pyridinyl)-5-fluoro-2-methylhexane-2-sulfinamide.
What is the SMILES notation for (4S)-4-(6-bromo-2-pyridinyl)-5-fluoro-2-methylhexane-2-sulfinamide?
The canonical SMILES for (4S)-4-(6-bromo-2-pyridinyl)-5-fluoro-2-methylhexane-2-sulfinamide is CC(F)[C@@H](CC(C)(C)S(N)=O)c1cccc(Br)n1.
What is the InChIKey of (4S)-4-(6-bromo-2-pyridinyl)-5-fluoro-2-methylhexane-2-sulfinamide?
The InChIKey is CSWGDMOFGDEITJ-DHLVLDNUSA-N. The full InChI is InChI=1S/C12H18BrFN2OS/c1-8(14)9(7-12(2,3)18(15)17)10-5-4-6-11(13)16-10/h4-6,8-9H,7,15H2,1-3H3/t8?,9-,18?/m1/s1.
What are the key properties of (4S)-4-(6-bromo-2-pyridinyl)-5-fluoro-2-methylhexane-2-sulfinamide?
(4S)-4-(6-bromo-2-pyridinyl)-5-fluoro-2-methylhexane-2-sulfinamide has a molecular weight of 337.26 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(6-bromo-2-pyridinyl)-5-fluoro-2-methylhexane-2-sulfinamide is sourced from PubChem (CID 140798424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).