4-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-2-methylmorpholine

C17H22ClF3N2O3S — CID 112831348

IUPAC4-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-2-methylmorpholine
SMILESCC1CN(C2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)CCO1
InChIInChI=1S/C17H22ClF3N2O3S/c1-12-11-22(8-9-26-12)13-4-6-23(7-5-13)27(24,25)14-2-3-16(18)15(10-14)17(19,20)21/h2-3,10,12-13H,4-9,11H2,1H3
InChIKeyDMONROWBEYDAJT-UHFFFAOYSA-N
MW426.89 g/mol
LogP3.23
Rot. Bonds3

About 4-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-2-methylmorpholine

4-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-2-methylmorpholine (PubChem CID 112831348) has the molecular formula C17H22ClF3N2O3S and a molecular weight of 426.89 g/mol. Its IUPAC name is 4-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-2-methylmorpholine.

Molecular Properties

Compound Name4-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-2-methylmorpholine
PubChem CID112831348
Molecular FormulaC17H22ClF3N2O3S
Molecular Weight426.89 g/mol
Exact Mass426.10
IUPAC Name4-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-2-methylmorpholine
SMILESCC1CN(C2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)CCO1
InChIInChI=1S/C17H22ClF3N2O3S/c1-12-11-22(8-9-26-12)13-4-6-23(7-5-13)27(24,25)14-2-3-16(18)15(10-14)17(19,20)21/h2-3,10,12-13H,4-9,11H2,1H3
InChIKeyDMONROWBEYDAJT-UHFFFAOYSA-N
XLogP3.23
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.89
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-2-methylmorpholine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-2-methylmorpholine?
The IUPAC name of 4-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-2-methylmorpholine (CID 112831348) is 4-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-2-methylmorpholine.
What is the SMILES notation for 4-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-2-methylmorpholine?
The canonical SMILES for 4-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-2-methylmorpholine is CC1CN(C2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)CCO1.
What is the InChIKey of 4-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-2-methylmorpholine?
The InChIKey is DMONROWBEYDAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClF3N2O3S/c1-12-11-22(8-9-26-12)13-4-6-23(7-5-13)27(24,25)14-2-3-16(18)15(10-14)17(19,20)21/h2-3,10,12-13H,4-9,11H2,1H3.
What are the key properties of 4-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-2-methylmorpholine?
4-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-2-methylmorpholine has a molecular weight of 426.89 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-2-methylmorpholine is sourced from PubChem (CID 112831348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).