5-[(4-chlorophenyl)methyl]-2-(methylsulfinylmethyl)-4-piperidin-4-ylmorpholine;ethane

C20H33ClN2O2S — CID 155577029

IUPAC5-[(4-chlorophenyl)methyl]-2-(methylsulfinylmethyl)-4-piperidin-4-ylmorpholine;ethane
SMILESCC.CS(=O)CC1CN(C2CCNCC2)C(Cc2ccc(Cl)cc2)CO1
InChIInChI=1S/C18H27ClN2O2S.C2H6/c1-24(22)13-18-11-21(16-6-8-20-9-7-16)17(12-23-18)10-14-2-4-15(19)5-3-14;1-2/h2-5,16-18,20H,6-13H2,1H3;1-2H3
InChIKeyITYIZLDGOFSSQI-UHFFFAOYSA-N
MW401.02 g/mol
LogP3.11
Rot. Bonds5

About 5-[(4-chlorophenyl)methyl]-2-(methylsulfinylmethyl)-4-piperidin-4-ylmorpholine;ethane

5-[(4-chlorophenyl)methyl]-2-(methylsulfinylmethyl)-4-piperidin-4-ylmorpholine;ethane (PubChem CID 155577029) has the molecular formula C20H33ClN2O2S and a molecular weight of 401.02 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-2-(methylsulfinylmethyl)-4-piperidin-4-ylmorpholine;ethane.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-2-(methylsulfinylmethyl)-4-piperidin-4-ylmorpholine;ethane
PubChem CID155577029
Molecular FormulaC20H33ClN2O2S
Molecular Weight401.02 g/mol
Exact Mass400.20
IUPAC Name5-[(4-chlorophenyl)methyl]-2-(methylsulfinylmethyl)-4-piperidin-4-ylmorpholine;ethane
SMILESCC.CS(=O)CC1CN(C2CCNCC2)C(Cc2ccc(Cl)cc2)CO1
InChIInChI=1S/C18H27ClN2O2S.C2H6/c1-24(22)13-18-11-21(16-6-8-20-9-7-16)17(12-23-18)10-14-2-4-15(19)5-3-14;1-2/h2-5,16-18,20H,6-13H2,1H3;1-2H3
InChIKeyITYIZLDGOFSSQI-UHFFFAOYSA-N
XLogP3.11
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.02
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-2-(methylsulfinylmethyl)-4-piperidin-4-ylmorpholine;ethane?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-2-(methylsulfinylmethyl)-4-piperidin-4-ylmorpholine;ethane (CID 155577029) is 5-[(4-chlorophenyl)methyl]-2-(methylsulfinylmethyl)-4-piperidin-4-ylmorpholine;ethane.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-2-(methylsulfinylmethyl)-4-piperidin-4-ylmorpholine;ethane?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-2-(methylsulfinylmethyl)-4-piperidin-4-ylmorpholine;ethane is CC.CS(=O)CC1CN(C2CCNCC2)C(Cc2ccc(Cl)cc2)CO1.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-2-(methylsulfinylmethyl)-4-piperidin-4-ylmorpholine;ethane?
The InChIKey is ITYIZLDGOFSSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2O2S.C2H6/c1-24(22)13-18-11-21(16-6-8-20-9-7-16)17(12-23-18)10-14-2-4-15(19)5-3-14;1-2/h2-5,16-18,20H,6-13H2,1H3;1-2H3.
What are the key properties of 5-[(4-chlorophenyl)methyl]-2-(methylsulfinylmethyl)-4-piperidin-4-ylmorpholine;ethane?
5-[(4-chlorophenyl)methyl]-2-(methylsulfinylmethyl)-4-piperidin-4-ylmorpholine;ethane has a molecular weight of 401.02 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-2-(methylsulfinylmethyl)-4-piperidin-4-ylmorpholine;ethane is sourced from PubChem (CID 155577029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).