1-[2-(3-chlorophenyl)ethyl]-3-[(4-methylsulfinylphenoxy)methyl]piperidin-4-ol

C21H26ClNO3S — CID 164906333

IUPAC1-[2-(3-chlorophenyl)ethyl]-3-[(4-methylsulfinylphenoxy)methyl]piperidin-4-ol
SMILESCS(=O)c1ccc(OCC2CN(CCc3cccc(Cl)c3)CCC2O)cc1
InChIInChI=1S/C21H26ClNO3S/c1-27(25)20-7-5-19(6-8-20)26-15-17-14-23(12-10-21(17)24)11-9-16-3-2-4-18(22)13-16/h2-8,13,17,21,24H,9-12,14-15H2,1H3
InChIKeyDMOGCUXKDHWTGZ-UHFFFAOYSA-N
MW407.96 g/mol
LogP3.38
Rot. Bonds7

About 1-[2-(3-chlorophenyl)ethyl]-3-[(4-methylsulfinylphenoxy)methyl]piperidin-4-ol

1-[2-(3-chlorophenyl)ethyl]-3-[(4-methylsulfinylphenoxy)methyl]piperidin-4-ol (PubChem CID 164906333) has the molecular formula C21H26ClNO3S and a molecular weight of 407.96 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)ethyl]-3-[(4-methylsulfinylphenoxy)methyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)ethyl]-3-[(4-methylsulfinylphenoxy)methyl]piperidin-4-ol
PubChem CID164906333
Molecular FormulaC21H26ClNO3S
Molecular Weight407.96 g/mol
Exact Mass407.13
IUPAC Name1-[2-(3-chlorophenyl)ethyl]-3-[(4-methylsulfinylphenoxy)methyl]piperidin-4-ol
SMILESCS(=O)c1ccc(OCC2CN(CCc3cccc(Cl)c3)CCC2O)cc1
InChIInChI=1S/C21H26ClNO3S/c1-27(25)20-7-5-19(6-8-20)26-15-17-14-23(12-10-21(17)24)11-9-16-3-2-4-18(22)13-16/h2-8,13,17,21,24H,9-12,14-15H2,1H3
InChIKeyDMOGCUXKDHWTGZ-UHFFFAOYSA-N
XLogP3.38
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.96
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[2-(3-chlorophenyl)ethyl]-3-[(4-methylsulfinylphenoxy)methyl]piperidin-4-ol with MolForge

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

Launch Full Analysis

Related Compounds

(3R)-1-[2-(3-chlorophenyl)ethyl]-4-methoxy-3-[(4-methylsulfonylphenoxy)methyl]piperidine
CID 175502440
1-[2-(3-chlorophenyl)ethyl]-2,2-dimethyl-4-[(4-methylsulfinylphenoxy)methyl]pyrrolidine;ethane
CID 164906461
[(3S,4S)-1-[2-(3-chlorophenyl)ethyl]-4-[(4-methylphenoxy)methyl]pyrrolidin-3-yl]methanol
CID 174252430
1-[2-(3-chlorophenyl)ethyl]-3-[2-(4-methylsulfinylphenyl)ethyl]piperidine
CID 164906162
N-[4-[[1-[2-(3-chlorophenyl)ethyl]piperidin-3-yl]methoxy]phenyl]-N-methylmethanesulfinamide
CID 164906185
1-[2-(3-chlorophenyl)ethyl]-3-[(4-methylsulfanylphenoxy)methyl]azepane
CID 164906267
(3S)-1-[2-(3-chlorophenyl)ethyl]-3-[[4-[(1R)-1-methylsulfonylethyl]phenoxy]methyl]piperazine
CID 172620461
N-[4-[[1-[2-(3-chlorophenyl)ethyl]piperidin-3-yl]methoxy]phenyl]-N-methylmethanesulfonamide
CID 164906468
(3S)-1-[2-(3-chlorophenyl)ethyl]-3-[[4-[(1S)-1-methylsulfonylethyl]phenoxy]methyl]piperazine
CID 172620403
3-[(3-chlorophenyl)methyl]-1-ethylpiperidin-4-ol
CID 110540158
1-[2-(3-chlorophenyl)ethyl]-3-(methoxymethyl)-4-methylpyrrolidine
CID 174251789
[1-[2-(3-chlorophenyl)ethyl]-4-(propan-2-yloxymethyl)pyrrolidin-3-yl]methanol
CID 172620464

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-3-[(4-methylsulfinylphenoxy)methyl]piperidin-4-ol?
The IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-3-[(4-methylsulfinylphenoxy)methyl]piperidin-4-ol (CID 164906333) is 1-[2-(3-chlorophenyl)ethyl]-3-[(4-methylsulfinylphenoxy)methyl]piperidin-4-ol.
What is the SMILES notation for 1-[2-(3-chlorophenyl)ethyl]-3-[(4-methylsulfinylphenoxy)methyl]piperidin-4-ol?
The canonical SMILES for 1-[2-(3-chlorophenyl)ethyl]-3-[(4-methylsulfinylphenoxy)methyl]piperidin-4-ol is CS(=O)c1ccc(OCC2CN(CCc3cccc(Cl)c3)CCC2O)cc1.
What is the InChIKey of 1-[2-(3-chlorophenyl)ethyl]-3-[(4-methylsulfinylphenoxy)methyl]piperidin-4-ol?
The InChIKey is DMOGCUXKDHWTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClNO3S/c1-27(25)20-7-5-19(6-8-20)26-15-17-14-23(12-10-21(17)24)11-9-16-3-2-4-18(22)13-16/h2-8,13,17,21,24H,9-12,14-15H2,1H3.
What are the key properties of 1-[2-(3-chlorophenyl)ethyl]-3-[(4-methylsulfinylphenoxy)methyl]piperidin-4-ol?
1-[2-(3-chlorophenyl)ethyl]-3-[(4-methylsulfinylphenoxy)methyl]piperidin-4-ol has a molecular weight of 407.96 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)ethyl]-3-[(4-methylsulfinylphenoxy)methyl]piperidin-4-ol is sourced from PubChem (CID 164906333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).