(3R)-1-[2-(3-chlorophenyl)ethyl]-4-methoxy-3-[(4-methylsulfonylphenoxy)methyl]piperidine

C22H28ClNO4S — CID 175502440

IUPAC(3R)-1-[2-(3-chlorophenyl)ethyl]-4-methoxy-3-[(4-methylsulfonylphenoxy)methyl]piperidine
SMILESCOC1CCN(CCc2cccc(Cl)c2)C[C@@H]1COc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C22H28ClNO4S/c1-27-22-11-13-24(12-10-17-4-3-5-19(23)14-17)15-18(22)16-28-20-6-8-21(9-7-20)29(2,25)26/h3-9,14,18,22H,10-13,15-16H2,1-2H3/t18-,22?/m1/s1
InChIKeyYNTLXVHRWJUXCS-ZZWBGTBQSA-N
MW437.99 g/mol
LogP3.70
Rot. Bonds8

About (3R)-1-[2-(3-chlorophenyl)ethyl]-4-methoxy-3-[(4-methylsulfonylphenoxy)methyl]piperidine

(3R)-1-[2-(3-chlorophenyl)ethyl]-4-methoxy-3-[(4-methylsulfonylphenoxy)methyl]piperidine (PubChem CID 175502440) has the molecular formula C22H28ClNO4S and a molecular weight of 437.99 g/mol. Its IUPAC name is (3R)-1-[2-(3-chlorophenyl)ethyl]-4-methoxy-3-[(4-methylsulfonylphenoxy)methyl]piperidine.

Molecular Properties

Compound Name(3R)-1-[2-(3-chlorophenyl)ethyl]-4-methoxy-3-[(4-methylsulfonylphenoxy)methyl]piperidine
PubChem CID175502440
Molecular FormulaC22H28ClNO4S
Molecular Weight437.99 g/mol
Exact Mass437.14
IUPAC Name(3R)-1-[2-(3-chlorophenyl)ethyl]-4-methoxy-3-[(4-methylsulfonylphenoxy)methyl]piperidine
SMILESCOC1CCN(CCc2cccc(Cl)c2)C[C@@H]1COc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C22H28ClNO4S/c1-27-22-11-13-24(12-10-17-4-3-5-19(23)14-17)15-18(22)16-28-20-6-8-21(9-7-20)29(2,25)26/h3-9,14,18,22H,10-13,15-16H2,1-2H3/t18-,22?/m1/s1
InChIKeyYNTLXVHRWJUXCS-ZZWBGTBQSA-N
XLogP3.70
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.99
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(3-chlorophenyl)ethyl]-3-[(4-methylsulfinylphenoxy)methyl]piperidin-4-ol
CID 164906333
N-[4-[[1-[2-(3-chlorophenyl)ethyl]piperidin-3-yl]methoxy]phenyl]-N-methylmethanesulfonamide
CID 164906468
[(3S,4S)-1-[2-(3-chlorophenyl)ethyl]-4-[(4-methylphenoxy)methyl]pyrrolidin-3-yl]methanol
CID 174252430
(3S)-1-[2-(3-chlorophenyl)ethyl]-3-[[4-[(1R)-1-methylsulfonylethyl]phenoxy]methyl]piperazine
CID 172620461
(3S)-1-[2-(3-chlorophenyl)ethyl]-3-[[4-[(1S)-1-methylsulfonylethyl]phenoxy]methyl]piperazine
CID 172620403
1-[(3-chlorophenyl)methyl]-4-[2-[4-(4-methylsulfonylphenyl)phenoxy]ethyl]piperidine
CID 142782102
1-[2-(3-chlorophenyl)ethyl]-3-[(4-methylsulfanylphenoxy)methyl]azepane
CID 164906267
(3S)-3-[[4-(azetidin-3-ylsulfonyl)phenoxy]methyl]-1-[2-(3-chlorophenyl)ethyl]piperazine
CID 164906304
N-[4-[[1-[2-(3-chlorophenyl)ethyl]piperidin-3-yl]methoxy]phenyl]-N-methylmethanesulfinamide
CID 164906185
1-[2-(3-chlorophenyl)ethyl]-3-(methoxymethyl)-4-methylpyrrolidine
CID 174251789
1-[2-(5-chloro-2-methoxyphenyl)ethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperazine
CID 164906298
1-chloro-3-[2-(4-methylsulfonylphenoxy)ethoxy]benzene
CID 51191187

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-(3-chlorophenyl)ethyl]-4-methoxy-3-[(4-methylsulfonylphenoxy)methyl]piperidine?
The IUPAC name of (3R)-1-[2-(3-chlorophenyl)ethyl]-4-methoxy-3-[(4-methylsulfonylphenoxy)methyl]piperidine (CID 175502440) is (3R)-1-[2-(3-chlorophenyl)ethyl]-4-methoxy-3-[(4-methylsulfonylphenoxy)methyl]piperidine.
What is the SMILES notation for (3R)-1-[2-(3-chlorophenyl)ethyl]-4-methoxy-3-[(4-methylsulfonylphenoxy)methyl]piperidine?
The canonical SMILES for (3R)-1-[2-(3-chlorophenyl)ethyl]-4-methoxy-3-[(4-methylsulfonylphenoxy)methyl]piperidine is COC1CCN(CCc2cccc(Cl)c2)C[C@@H]1COc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of (3R)-1-[2-(3-chlorophenyl)ethyl]-4-methoxy-3-[(4-methylsulfonylphenoxy)methyl]piperidine?
The InChIKey is YNTLXVHRWJUXCS-ZZWBGTBQSA-N. The full InChI is InChI=1S/C22H28ClNO4S/c1-27-22-11-13-24(12-10-17-4-3-5-19(23)14-17)15-18(22)16-28-20-6-8-21(9-7-20)29(2,25)26/h3-9,14,18,22H,10-13,15-16H2,1-2H3/t18-,22?/m1/s1.
What are the key properties of (3R)-1-[2-(3-chlorophenyl)ethyl]-4-methoxy-3-[(4-methylsulfonylphenoxy)methyl]piperidine?
(3R)-1-[2-(3-chlorophenyl)ethyl]-4-methoxy-3-[(4-methylsulfonylphenoxy)methyl]piperidine has a molecular weight of 437.99 g/mol, XLogP of 3.70, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-(3-chlorophenyl)ethyl]-4-methoxy-3-[(4-methylsulfonylphenoxy)methyl]piperidine is sourced from PubChem (CID 175502440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).