2-[4-(bromomethyl)piperidin-1-yl]-3-methylsulfonylpyridine

C12H17BrN2O2S — CID 114599919

IUPAC2-[4-(bromomethyl)piperidin-1-yl]-3-methylsulfonylpyridine
SMILESCS(=O)(=O)c1cccnc1N1CCC(CBr)CC1
InChIInChI=1S/C12H17BrN2O2S/c1-18(16,17)11-3-2-6-14-12(11)15-7-4-10(9-13)5-8-15/h2-3,6,10H,4-5,7-9H2,1H3
InChIKeyYHDLOUZXMOCBHU-UHFFFAOYSA-N
MW333.25 g/mol
LogP2.10
Rot. Bonds3

About 2-[4-(bromomethyl)piperidin-1-yl]-3-methylsulfonylpyridine

2-[4-(bromomethyl)piperidin-1-yl]-3-methylsulfonylpyridine (PubChem CID 114599919) has the molecular formula C12H17BrN2O2S and a molecular weight of 333.25 g/mol. Its IUPAC name is 2-[4-(bromomethyl)piperidin-1-yl]-3-methylsulfonylpyridine.

Molecular Properties

Compound Name2-[4-(bromomethyl)piperidin-1-yl]-3-methylsulfonylpyridine
PubChem CID114599919
Molecular FormulaC12H17BrN2O2S
Molecular Weight333.25 g/mol
Exact Mass332.02
IUPAC Name2-[4-(bromomethyl)piperidin-1-yl]-3-methylsulfonylpyridine
SMILESCS(=O)(=O)c1cccnc1N1CCC(CBr)CC1
InChIInChI=1S/C12H17BrN2O2S/c1-18(16,17)11-3-2-6-14-12(11)15-7-4-10(9-13)5-8-15/h2-3,6,10H,4-5,7-9H2,1H3
InChIKeyYHDLOUZXMOCBHU-UHFFFAOYSA-N
XLogP2.10
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)piperidin-1-yl]-3-methylsulfonylpyridine?
The IUPAC name of 2-[4-(bromomethyl)piperidin-1-yl]-3-methylsulfonylpyridine (CID 114599919) is 2-[4-(bromomethyl)piperidin-1-yl]-3-methylsulfonylpyridine.
What is the SMILES notation for 2-[4-(bromomethyl)piperidin-1-yl]-3-methylsulfonylpyridine?
The canonical SMILES for 2-[4-(bromomethyl)piperidin-1-yl]-3-methylsulfonylpyridine is CS(=O)(=O)c1cccnc1N1CCC(CBr)CC1.
What is the InChIKey of 2-[4-(bromomethyl)piperidin-1-yl]-3-methylsulfonylpyridine?
The InChIKey is YHDLOUZXMOCBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2S/c1-18(16,17)11-3-2-6-14-12(11)15-7-4-10(9-13)5-8-15/h2-3,6,10H,4-5,7-9H2,1H3.
What are the key properties of 2-[4-(bromomethyl)piperidin-1-yl]-3-methylsulfonylpyridine?
2-[4-(bromomethyl)piperidin-1-yl]-3-methylsulfonylpyridine has a molecular weight of 333.25 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bromomethyl)piperidin-1-yl]-3-methylsulfonylpyridine is sourced from PubChem (CID 114599919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).