(R)-N-[1-(2-bromo-4-pyridinyl)butylidene]-2-methylpropane-2-sulfinamide

C13H19BrN2OS — CID 130227352

IUPAC(R)-N-[1-(2-bromo-4-pyridinyl)butylidene]-2-methylpropane-2-sulfinamide
SMILESCCCC(=N[S@](=O)C(C)(C)C)c1ccnc(Br)c1
InChIInChI=1S/C13H19BrN2OS/c1-5-6-11(16-18(17)13(2,3)4)10-7-8-15-12(14)9-10/h7-9H,5-6H2,1-4H3/t18-/m1/s1
InChIKeyZRWLAKPCSPNRLS-GOSISDBHSA-N
MW331.28 g/mol
LogP3.90
Rot. Bonds4

About (R)-N-[1-(2-bromo-4-pyridinyl)butylidene]-2-methylpropane-2-sulfinamide

(R)-N-[1-(2-bromo-4-pyridinyl)butylidene]-2-methylpropane-2-sulfinamide (PubChem CID 130227352) has the molecular formula C13H19BrN2OS and a molecular weight of 331.28 g/mol. Its IUPAC name is (R)-N-[1-(2-bromo-4-pyridinyl)butylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[1-(2-bromo-4-pyridinyl)butylidene]-2-methylpropane-2-sulfinamide
PubChem CID130227352
Molecular FormulaC13H19BrN2OS
Molecular Weight331.28 g/mol
Exact Mass330.04
IUPAC Name(R)-N-[1-(2-bromo-4-pyridinyl)butylidene]-2-methylpropane-2-sulfinamide
SMILESCCCC(=N[S@](=O)C(C)(C)C)c1ccnc(Br)c1
InChIInChI=1S/C13H19BrN2OS/c1-5-6-11(16-18(17)13(2,3)4)10-7-8-15-12(14)9-10/h7-9H,5-6H2,1-4H3/t18-/m1/s1
InChIKeyZRWLAKPCSPNRLS-GOSISDBHSA-N
XLogP3.90
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (R)-N-[1-(2-bromo-4-pyridinyl)butylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[1-(2-bromo-4-pyridinyl)butylidene]-2-methylpropane-2-sulfinamide (CID 130227352) is (R)-N-[1-(2-bromo-4-pyridinyl)butylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[1-(2-bromo-4-pyridinyl)butylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[1-(2-bromo-4-pyridinyl)butylidene]-2-methylpropane-2-sulfinamide is CCCC(=N[S@](=O)C(C)(C)C)c1ccnc(Br)c1.
What is the InChIKey of (R)-N-[1-(2-bromo-4-pyridinyl)butylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is ZRWLAKPCSPNRLS-GOSISDBHSA-N. The full InChI is InChI=1S/C13H19BrN2OS/c1-5-6-11(16-18(17)13(2,3)4)10-7-8-15-12(14)9-10/h7-9H,5-6H2,1-4H3/t18-/m1/s1.
What are the key properties of (R)-N-[1-(2-bromo-4-pyridinyl)butylidene]-2-methylpropane-2-sulfinamide?
(R)-N-[1-(2-bromo-4-pyridinyl)butylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 331.28 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[1-(2-bromo-4-pyridinyl)butylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 130227352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).