5-chloro-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyridine

C22H28ClN3O2S — CID 54580904

IUPAC5-chloro-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyridine
SMILESCS(=O)(=O)c1ccc(N2CCC(C3CCN(c4ccc(Cl)cn4)CC3)CC2)cc1
InChIInChI=1S/C22H28ClN3O2S/c1-29(27,28)21-5-3-20(4-6-21)25-12-8-17(9-13-25)18-10-14-26(15-11-18)22-7-2-19(23)16-24-22/h2-7,16-18H,8-15H2,1H3
InChIKeyCQGOOXRESMDIBQ-UHFFFAOYSA-N
MW434.01 g/mol
LogP4.27
Rot. Bonds4

About 5-chloro-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyridine

5-chloro-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyridine (PubChem CID 54580904) has the molecular formula C22H28ClN3O2S and a molecular weight of 434.01 g/mol. Its IUPAC name is 5-chloro-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyridine.

Molecular Properties

Compound Name5-chloro-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyridine
PubChem CID54580904
Molecular FormulaC22H28ClN3O2S
Molecular Weight434.01 g/mol
Exact Mass433.16
IUPAC Name5-chloro-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyridine
SMILESCS(=O)(=O)c1ccc(N2CCC(C3CCN(c4ccc(Cl)cn4)CC3)CC2)cc1
InChIInChI=1S/C22H28ClN3O2S/c1-29(27,28)21-5-3-20(4-6-21)25-12-8-17(9-13-25)18-10-14-26(15-11-18)22-7-2-19(23)16-24-22/h2-7,16-18H,8-15H2,1H3
InChIKeyCQGOOXRESMDIBQ-UHFFFAOYSA-N
XLogP4.27
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.01
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyridine?
The IUPAC name of 5-chloro-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyridine (CID 54580904) is 5-chloro-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyridine.
What is the SMILES notation for 5-chloro-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyridine?
The canonical SMILES for 5-chloro-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyridine is CS(=O)(=O)c1ccc(N2CCC(C3CCN(c4ccc(Cl)cn4)CC3)CC2)cc1.
What is the InChIKey of 5-chloro-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyridine?
The InChIKey is CQGOOXRESMDIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O2S/c1-29(27,28)21-5-3-20(4-6-21)25-12-8-17(9-13-25)18-10-14-26(15-11-18)22-7-2-19(23)16-24-22/h2-7,16-18H,8-15H2,1H3.
What are the key properties of 5-chloro-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyridine?
5-chloro-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyridine has a molecular weight of 434.01 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyridine is sourced from PubChem (CID 54580904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).