(4R,5R)-4-(6-bromo-2-pyridinyl)-5-fluoro-2-methylheptane-2-sulfinamide

C13H20BrFN2OS — CID 140798254

IUPAC(4R,5R)-4-(6-bromo-2-pyridinyl)-5-fluoro-2-methylheptane-2-sulfinamide
SMILESCC[C@@H](F)[C@H](CC(C)(C)S(N)=O)c1cccc(Br)n1
InChIInChI=1S/C13H20BrFN2OS/c1-4-10(15)9(8-13(2,3)19(16)18)11-6-5-7-12(14)17-11/h5-7,9-10H,4,8,16H2,1-3H3/t9-,10+,19?/m0/s1
InChIKeyHRUNJSIDMAWILZ-LIHPQCKMSA-N
MW351.29 g/mol
LogP3.47
Rot. Bonds6

About (4R,5R)-4-(6-bromo-2-pyridinyl)-5-fluoro-2-methylheptane-2-sulfinamide

(4R,5R)-4-(6-bromo-2-pyridinyl)-5-fluoro-2-methylheptane-2-sulfinamide (PubChem CID 140798254) has the molecular formula C13H20BrFN2OS and a molecular weight of 351.29 g/mol. Its IUPAC name is (4R,5R)-4-(6-bromo-2-pyridinyl)-5-fluoro-2-methylheptane-2-sulfinamide.

Molecular Properties

Compound Name(4R,5R)-4-(6-bromo-2-pyridinyl)-5-fluoro-2-methylheptane-2-sulfinamide
PubChem CID140798254
Molecular FormulaC13H20BrFN2OS
Molecular Weight351.29 g/mol
Exact Mass350.05
IUPAC Name(4R,5R)-4-(6-bromo-2-pyridinyl)-5-fluoro-2-methylheptane-2-sulfinamide
SMILESCC[C@@H](F)[C@H](CC(C)(C)S(N)=O)c1cccc(Br)n1
InChIInChI=1S/C13H20BrFN2OS/c1-4-10(15)9(8-13(2,3)19(16)18)11-6-5-7-12(14)17-11/h5-7,9-10H,4,8,16H2,1-3H3/t9-,10+,19?/m0/s1
InChIKeyHRUNJSIDMAWILZ-LIHPQCKMSA-N
XLogP3.47
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.29
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4R,5R)-4-(6-bromo-2-pyridinyl)-5-fluoro-2-methylheptane-2-sulfinamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-(6-bromo-2-pyridinyl)-5-fluoro-2-methylheptane-2-sulfinamide?
The IUPAC name of (4R,5R)-4-(6-bromo-2-pyridinyl)-5-fluoro-2-methylheptane-2-sulfinamide (CID 140798254) is (4R,5R)-4-(6-bromo-2-pyridinyl)-5-fluoro-2-methylheptane-2-sulfinamide.
What is the SMILES notation for (4R,5R)-4-(6-bromo-2-pyridinyl)-5-fluoro-2-methylheptane-2-sulfinamide?
The canonical SMILES for (4R,5R)-4-(6-bromo-2-pyridinyl)-5-fluoro-2-methylheptane-2-sulfinamide is CC[C@@H](F)[C@H](CC(C)(C)S(N)=O)c1cccc(Br)n1.
What is the InChIKey of (4R,5R)-4-(6-bromo-2-pyridinyl)-5-fluoro-2-methylheptane-2-sulfinamide?
The InChIKey is HRUNJSIDMAWILZ-LIHPQCKMSA-N. The full InChI is InChI=1S/C13H20BrFN2OS/c1-4-10(15)9(8-13(2,3)19(16)18)11-6-5-7-12(14)17-11/h5-7,9-10H,4,8,16H2,1-3H3/t9-,10+,19?/m0/s1.
What are the key properties of (4R,5R)-4-(6-bromo-2-pyridinyl)-5-fluoro-2-methylheptane-2-sulfinamide?
(4R,5R)-4-(6-bromo-2-pyridinyl)-5-fluoro-2-methylheptane-2-sulfinamide has a molecular weight of 351.29 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-(6-bromo-2-pyridinyl)-5-fluoro-2-methylheptane-2-sulfinamide is sourced from PubChem (CID 140798254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).