3,5-dichloro-4-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]pyridine

C13H18Cl2N2O2S — CID 99933679

IUPAC3,5-dichloro-4-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]pyridine
SMILESCS(=O)(=O)C[C@H]1CCCN(Cc2c(Cl)cncc2Cl)C1
InChIInChI=1S/C13H18Cl2N2O2S/c1-20(18,19)9-10-3-2-4-17(7-10)8-11-12(14)5-16-6-13(11)15/h5-6,10H,2-4,7-9H2,1H3/t10-/m0/s1
InChIKeyXBHXQLLIEBPCMH-JTQLQIEISA-N
MW337.27 g/mol
LogP2.64
Rot. Bonds4

About 3,5-dichloro-4-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]pyridine

3,5-dichloro-4-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]pyridine (PubChem CID 99933679) has the molecular formula C13H18Cl2N2O2S and a molecular weight of 337.27 g/mol. Its IUPAC name is 3,5-dichloro-4-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]pyridine.

Molecular Properties

Compound Name3,5-dichloro-4-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]pyridine
PubChem CID99933679
Molecular FormulaC13H18Cl2N2O2S
Molecular Weight337.27 g/mol
Exact Mass336.05
IUPAC Name3,5-dichloro-4-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]pyridine
SMILESCS(=O)(=O)C[C@H]1CCCN(Cc2c(Cl)cncc2Cl)C1
InChIInChI=1S/C13H18Cl2N2O2S/c1-20(18,19)9-10-3-2-4-17(7-10)8-11-12(14)5-16-6-13(11)15/h5-6,10H,2-4,7-9H2,1H3/t10-/m0/s1
InChIKeyXBHXQLLIEBPCMH-JTQLQIEISA-N
XLogP2.64
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.27
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]pyridine?
The IUPAC name of 3,5-dichloro-4-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]pyridine (CID 99933679) is 3,5-dichloro-4-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]pyridine.
What is the SMILES notation for 3,5-dichloro-4-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]pyridine?
The canonical SMILES for 3,5-dichloro-4-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]pyridine is CS(=O)(=O)C[C@H]1CCCN(Cc2c(Cl)cncc2Cl)C1.
What is the InChIKey of 3,5-dichloro-4-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]pyridine?
The InChIKey is XBHXQLLIEBPCMH-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18Cl2N2O2S/c1-20(18,19)9-10-3-2-4-17(7-10)8-11-12(14)5-16-6-13(11)15/h5-6,10H,2-4,7-9H2,1H3/t10-/m0/s1.
What are the key properties of 3,5-dichloro-4-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]pyridine?
3,5-dichloro-4-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]pyridine has a molecular weight of 337.27 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]pyridine is sourced from PubChem (CID 99933679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).