3-bromo-5-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfonylpyridine

C16H24BrN3O2S — CID 118308373

IUPAC3-bromo-5-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfonylpyridine
SMILESCC1CCN(C2CCN(S(=O)(=O)c3cncc(Br)c3)CC2)CC1
InChIInChI=1S/C16H24BrN3O2S/c1-13-2-6-19(7-3-13)15-4-8-20(9-5-15)23(21,22)16-10-14(17)11-18-12-16/h10-13,15H,2-9H2,1H3
InChIKeyGTIGXVYZBKLONR-UHFFFAOYSA-N
MW402.36 g/mol
LogP2.73
Rot. Bonds3

About 3-bromo-5-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfonylpyridine

3-bromo-5-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfonylpyridine (PubChem CID 118308373) has the molecular formula C16H24BrN3O2S and a molecular weight of 402.36 g/mol. Its IUPAC name is 3-bromo-5-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfonylpyridine.

Molecular Properties

Compound Name3-bromo-5-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfonylpyridine
PubChem CID118308373
Molecular FormulaC16H24BrN3O2S
Molecular Weight402.36 g/mol
Exact Mass401.08
IUPAC Name3-bromo-5-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfonylpyridine
SMILESCC1CCN(C2CCN(S(=O)(=O)c3cncc(Br)c3)CC2)CC1
InChIInChI=1S/C16H24BrN3O2S/c1-13-2-6-19(7-3-13)15-4-8-20(9-5-15)23(21,22)16-10-14(17)11-18-12-16/h10-13,15H,2-9H2,1H3
InChIKeyGTIGXVYZBKLONR-UHFFFAOYSA-N
XLogP2.73
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.36
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfonylpyridine?
The IUPAC name of 3-bromo-5-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfonylpyridine (CID 118308373) is 3-bromo-5-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfonylpyridine.
What is the SMILES notation for 3-bromo-5-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfonylpyridine?
The canonical SMILES for 3-bromo-5-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfonylpyridine is CC1CCN(C2CCN(S(=O)(=O)c3cncc(Br)c3)CC2)CC1.
What is the InChIKey of 3-bromo-5-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfonylpyridine?
The InChIKey is GTIGXVYZBKLONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN3O2S/c1-13-2-6-19(7-3-13)15-4-8-20(9-5-15)23(21,22)16-10-14(17)11-18-12-16/h10-13,15H,2-9H2,1H3.
What are the key properties of 3-bromo-5-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfonylpyridine?
3-bromo-5-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfonylpyridine has a molecular weight of 402.36 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfonylpyridine is sourced from PubChem (CID 118308373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).