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

C13H21BrN2OS — CID 118663587

IUPAC(R)-N-[(1S)-1-(6-bromo-2-pyridinyl)butyl]-2-methylpropane-2-sulfinamide
SMILESCCC[C@H](N[S@](=O)C(C)(C)C)c1cccc(Br)n1
InChIInChI=1S/C13H21BrN2OS/c1-5-7-11(16-18(17)13(2,3)4)10-8-6-9-12(14)15-10/h6,8-9,11,16H,5,7H2,1-4H3/t11-,18+/m0/s1
InChIKeyBUBQYKKIFHJFQB-BBATYDOGSA-N
MW333.30 g/mol
LogP3.74
Rot. Bonds5

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

(R)-N-[(1S)-1-(6-bromo-2-pyridinyl)butyl]-2-methylpropane-2-sulfinamide (PubChem CID 118663587) has the molecular formula C13H21BrN2OS and a molecular weight of 333.30 g/mol. Its IUPAC name is (R)-N-[(1S)-1-(6-bromo-2-pyridinyl)butyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[(1S)-1-(6-bromo-2-pyridinyl)butyl]-2-methylpropane-2-sulfinamide
PubChem CID118663587
Molecular FormulaC13H21BrN2OS
Molecular Weight333.30 g/mol
Exact Mass332.06
IUPAC Name(R)-N-[(1S)-1-(6-bromo-2-pyridinyl)butyl]-2-methylpropane-2-sulfinamide
SMILESCCC[C@H](N[S@](=O)C(C)(C)C)c1cccc(Br)n1
InChIInChI=1S/C13H21BrN2OS/c1-5-7-11(16-18(17)13(2,3)4)10-8-6-9-12(14)15-10/h6,8-9,11,16H,5,7H2,1-4H3/t11-,18+/m0/s1
InChIKeyBUBQYKKIFHJFQB-BBATYDOGSA-N
XLogP3.74
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 53.74
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 (R)-N-[(1S)-1-(6-bromo-2-pyridinyl)butyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[(1S)-1-(6-bromo-2-pyridinyl)butyl]-2-methylpropane-2-sulfinamide (CID 118663587) is (R)-N-[(1S)-1-(6-bromo-2-pyridinyl)butyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[(1S)-1-(6-bromo-2-pyridinyl)butyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[(1S)-1-(6-bromo-2-pyridinyl)butyl]-2-methylpropane-2-sulfinamide is CCC[C@H](N[S@](=O)C(C)(C)C)c1cccc(Br)n1.
What is the InChIKey of (R)-N-[(1S)-1-(6-bromo-2-pyridinyl)butyl]-2-methylpropane-2-sulfinamide?
The InChIKey is BUBQYKKIFHJFQB-BBATYDOGSA-N. The full InChI is InChI=1S/C13H21BrN2OS/c1-5-7-11(16-18(17)13(2,3)4)10-8-6-9-12(14)15-10/h6,8-9,11,16H,5,7H2,1-4H3/t11-,18+/m0/s1.
What are the key properties of (R)-N-[(1S)-1-(6-bromo-2-pyridinyl)butyl]-2-methylpropane-2-sulfinamide?
(R)-N-[(1S)-1-(6-bromo-2-pyridinyl)butyl]-2-methylpropane-2-sulfinamide has a molecular weight of 333.30 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[(1S)-1-(6-bromo-2-pyridinyl)butyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 118663587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).