2-[4-(4-chlorophenoxy)piperidin-1-yl]-3-(4-ethoxyphenoxy)-5-methylsulfonylpyridine

C25H27ClN2O5S — CID 162425317

IUPAC2-[4-(4-chlorophenoxy)piperidin-1-yl]-3-(4-ethoxyphenoxy)-5-methylsulfonylpyridine
SMILESCCOc1ccc(Oc2cc(S(C)(=O)=O)cnc2N2CCC(Oc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C25H27ClN2O5S/c1-3-31-19-8-10-21(11-9-19)33-24-16-23(34(2,29)30)17-27-25(24)28-14-12-22(13-15-28)32-20-6-4-18(26)5-7-20/h4-11,16-17,22H,3,12-15H2,1-2H3
InChIKeyBICLRUZKYXTADG-UHFFFAOYSA-N
MW503.02 g/mol
LogP5.38
Rot. Bonds8

About 2-[4-(4-chlorophenoxy)piperidin-1-yl]-3-(4-ethoxyphenoxy)-5-methylsulfonylpyridine

2-[4-(4-chlorophenoxy)piperidin-1-yl]-3-(4-ethoxyphenoxy)-5-methylsulfonylpyridine (PubChem CID 162425317) has the molecular formula C25H27ClN2O5S and a molecular weight of 503.02 g/mol. Its IUPAC name is 2-[4-(4-chlorophenoxy)piperidin-1-yl]-3-(4-ethoxyphenoxy)-5-methylsulfonylpyridine.

Molecular Properties

Compound Name2-[4-(4-chlorophenoxy)piperidin-1-yl]-3-(4-ethoxyphenoxy)-5-methylsulfonylpyridine
PubChem CID162425317
Molecular FormulaC25H27ClN2O5S
Molecular Weight503.02 g/mol
Exact Mass502.13
IUPAC Name2-[4-(4-chlorophenoxy)piperidin-1-yl]-3-(4-ethoxyphenoxy)-5-methylsulfonylpyridine
SMILESCCOc1ccc(Oc2cc(S(C)(=O)=O)cnc2N2CCC(Oc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C25H27ClN2O5S/c1-3-31-19-8-10-21(11-9-19)33-24-16-23(34(2,29)30)17-27-25(24)28-14-12-22(13-15-28)32-20-6-4-18(26)5-7-20/h4-11,16-17,22H,3,12-15H2,1-2H3
InChIKeyBICLRUZKYXTADG-UHFFFAOYSA-N
XLogP5.38
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.02
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenoxy)piperidin-1-yl]-3-(4-ethoxyphenoxy)-5-methylsulfonylpyridine?
The IUPAC name of 2-[4-(4-chlorophenoxy)piperidin-1-yl]-3-(4-ethoxyphenoxy)-5-methylsulfonylpyridine (CID 162425317) is 2-[4-(4-chlorophenoxy)piperidin-1-yl]-3-(4-ethoxyphenoxy)-5-methylsulfonylpyridine.
What is the SMILES notation for 2-[4-(4-chlorophenoxy)piperidin-1-yl]-3-(4-ethoxyphenoxy)-5-methylsulfonylpyridine?
The canonical SMILES for 2-[4-(4-chlorophenoxy)piperidin-1-yl]-3-(4-ethoxyphenoxy)-5-methylsulfonylpyridine is CCOc1ccc(Oc2cc(S(C)(=O)=O)cnc2N2CCC(Oc3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 2-[4-(4-chlorophenoxy)piperidin-1-yl]-3-(4-ethoxyphenoxy)-5-methylsulfonylpyridine?
The InChIKey is BICLRUZKYXTADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O5S/c1-3-31-19-8-10-21(11-9-19)33-24-16-23(34(2,29)30)17-27-25(24)28-14-12-22(13-15-28)32-20-6-4-18(26)5-7-20/h4-11,16-17,22H,3,12-15H2,1-2H3.
What are the key properties of 2-[4-(4-chlorophenoxy)piperidin-1-yl]-3-(4-ethoxyphenoxy)-5-methylsulfonylpyridine?
2-[4-(4-chlorophenoxy)piperidin-1-yl]-3-(4-ethoxyphenoxy)-5-methylsulfonylpyridine has a molecular weight of 503.02 g/mol, XLogP of 5.38, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenoxy)piperidin-1-yl]-3-(4-ethoxyphenoxy)-5-methylsulfonylpyridine is sourced from PubChem (CID 162425317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).