N-[(1S)-1-(6-bromo-2-pyridinyl)-2-fluoropropyl]-2-methylpropane-2-sulfinamide

C12H18BrFN2OS — CID 130227349

IUPACN-[(1S)-1-(6-bromo-2-pyridinyl)-2-fluoropropyl]-2-methylpropane-2-sulfinamide
SMILESCC(F)[C@@H](NS(=O)C(C)(C)C)c1cccc(Br)n1
InChIInChI=1S/C12H18BrFN2OS/c1-8(14)11(16-18(17)12(2,3)4)9-6-5-7-10(13)15-9/h5-8,11,16H,1-4H3/t8?,11-,18?/m1/s1
InChIKeyHEGUPWGNFJTFMD-YAFLLGQMSA-N
MW337.26 g/mol
LogP3.30
Rot. Bonds4

About N-[(1S)-1-(6-bromo-2-pyridinyl)-2-fluoropropyl]-2-methylpropane-2-sulfinamide

N-[(1S)-1-(6-bromo-2-pyridinyl)-2-fluoropropyl]-2-methylpropane-2-sulfinamide (PubChem CID 130227349) has the molecular formula C12H18BrFN2OS and a molecular weight of 337.26 g/mol. Its IUPAC name is N-[(1S)-1-(6-bromo-2-pyridinyl)-2-fluoropropyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(1S)-1-(6-bromo-2-pyridinyl)-2-fluoropropyl]-2-methylpropane-2-sulfinamide
PubChem CID130227349
Molecular FormulaC12H18BrFN2OS
Molecular Weight337.26 g/mol
Exact Mass336.03
IUPAC NameN-[(1S)-1-(6-bromo-2-pyridinyl)-2-fluoropropyl]-2-methylpropane-2-sulfinamide
SMILESCC(F)[C@@H](NS(=O)C(C)(C)C)c1cccc(Br)n1
InChIInChI=1S/C12H18BrFN2OS/c1-8(14)11(16-18(17)12(2,3)4)9-6-5-7-10(13)15-9/h5-8,11,16H,1-4H3/t8?,11-,18?/m1/s1
InChIKeyHEGUPWGNFJTFMD-YAFLLGQMSA-N
XLogP3.30
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 53.30
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-[(1S)-1-(6-bromo-2-pyridinyl)-2-fluoropropyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(1S)-1-(6-bromo-2-pyridinyl)-2-fluoropropyl]-2-methylpropane-2-sulfinamide (CID 130227349) is N-[(1S)-1-(6-bromo-2-pyridinyl)-2-fluoropropyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(1S)-1-(6-bromo-2-pyridinyl)-2-fluoropropyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(1S)-1-(6-bromo-2-pyridinyl)-2-fluoropropyl]-2-methylpropane-2-sulfinamide is CC(F)[C@@H](NS(=O)C(C)(C)C)c1cccc(Br)n1.
What is the InChIKey of N-[(1S)-1-(6-bromo-2-pyridinyl)-2-fluoropropyl]-2-methylpropane-2-sulfinamide?
The InChIKey is HEGUPWGNFJTFMD-YAFLLGQMSA-N. The full InChI is InChI=1S/C12H18BrFN2OS/c1-8(14)11(16-18(17)12(2,3)4)9-6-5-7-10(13)15-9/h5-8,11,16H,1-4H3/t8?,11-,18?/m1/s1.
What are the key properties of N-[(1S)-1-(6-bromo-2-pyridinyl)-2-fluoropropyl]-2-methylpropane-2-sulfinamide?
N-[(1S)-1-(6-bromo-2-pyridinyl)-2-fluoropropyl]-2-methylpropane-2-sulfinamide has a molecular weight of 337.26 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(6-bromo-2-pyridinyl)-2-fluoropropyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 130227349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).