2-[2-(5-bromo-2-fluoro-3-pyridinyl)propylsulfonyl]-2-methylpropanimidamide

C12H17BrFN3O2S — CID 144606531

IUPAC2-[2-(5-bromo-2-fluoro-3-pyridinyl)propylsulfonyl]-2-methylpropanimidamide
SMILES[H]/N=C(\N)C(C)(C)S(=O)(=O)CC(C)c1cc(Br)cnc1F
InChIInChI=1S/C12H17BrFN3O2S/c1-7(9-4-8(13)5-17-10(9)14)6-20(18,19)12(2,3)11(15)16/h4-5,7H,6H2,1-3H3,(H3,15,16)
InChIKeyXLDOBTOQOKOGFF-UHFFFAOYSA-N
MW366.26 g/mol
LogP2.22
Rot. Bonds5

About 2-[2-(5-bromo-2-fluoro-3-pyridinyl)propylsulfonyl]-2-methylpropanimidamide

2-[2-(5-bromo-2-fluoro-3-pyridinyl)propylsulfonyl]-2-methylpropanimidamide (PubChem CID 144606531) has the molecular formula C12H17BrFN3O2S and a molecular weight of 366.26 g/mol. Its IUPAC name is 2-[2-(5-bromo-2-fluoro-3-pyridinyl)propylsulfonyl]-2-methylpropanimidamide.

Molecular Properties

Compound Name2-[2-(5-bromo-2-fluoro-3-pyridinyl)propylsulfonyl]-2-methylpropanimidamide
PubChem CID144606531
Molecular FormulaC12H17BrFN3O2S
Molecular Weight366.26 g/mol
Exact Mass365.02
IUPAC Name2-[2-(5-bromo-2-fluoro-3-pyridinyl)propylsulfonyl]-2-methylpropanimidamide
SMILES[H]/N=C(\N)C(C)(C)S(=O)(=O)CC(C)c1cc(Br)cnc1F
InChIInChI=1S/C12H17BrFN3O2S/c1-7(9-4-8(13)5-17-10(9)14)6-20(18,19)12(2,3)11(15)16/h4-5,7H,6H2,1-3H3,(H3,15,16)
InChIKeyXLDOBTOQOKOGFF-UHFFFAOYSA-N
XLogP2.22
TPSA96.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.26
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-bromo-2-fluoro-3-pyridinyl)propylsulfonyl]-2-methylpropanimidamide?
The IUPAC name of 2-[2-(5-bromo-2-fluoro-3-pyridinyl)propylsulfonyl]-2-methylpropanimidamide (CID 144606531) is 2-[2-(5-bromo-2-fluoro-3-pyridinyl)propylsulfonyl]-2-methylpropanimidamide.
What is the SMILES notation for 2-[2-(5-bromo-2-fluoro-3-pyridinyl)propylsulfonyl]-2-methylpropanimidamide?
The canonical SMILES for 2-[2-(5-bromo-2-fluoro-3-pyridinyl)propylsulfonyl]-2-methylpropanimidamide is [H]/N=C(\N)C(C)(C)S(=O)(=O)CC(C)c1cc(Br)cnc1F.
What is the InChIKey of 2-[2-(5-bromo-2-fluoro-3-pyridinyl)propylsulfonyl]-2-methylpropanimidamide?
The InChIKey is XLDOBTOQOKOGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFN3O2S/c1-7(9-4-8(13)5-17-10(9)14)6-20(18,19)12(2,3)11(15)16/h4-5,7H,6H2,1-3H3,(H3,15,16).
What are the key properties of 2-[2-(5-bromo-2-fluoro-3-pyridinyl)propylsulfonyl]-2-methylpropanimidamide?
2-[2-(5-bromo-2-fluoro-3-pyridinyl)propylsulfonyl]-2-methylpropanimidamide has a molecular weight of 366.26 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-bromo-2-fluoro-3-pyridinyl)propylsulfonyl]-2-methylpropanimidamide is sourced from PubChem (CID 144606531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).