(3R)-1-[(2S)-2-(3-chlorophenyl)-2-methoxyethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperidine

C22H28ClNO4S — CID 164906286

IUPAC(3R)-1-[(2S)-2-(3-chlorophenyl)-2-methoxyethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperidine
SMILESCO[C@H](CN1CCC[C@@H](COc2ccc(S(C)(=O)=O)cc2)C1)c1cccc(Cl)c1
InChIInChI=1S/C22H28ClNO4S/c1-27-22(18-6-3-7-19(23)13-18)15-24-12-4-5-17(14-24)16-28-20-8-10-21(11-9-20)29(2,25)26/h3,6-11,13,17,22H,4-5,12,14-16H2,1-2H3/t17-,22-/m1/s1
InChIKeyGLNVWVZZRQBZCE-VGOFRKELSA-N
MW437.99 g/mol
LogP4.22
Rot. Bonds8

About (3R)-1-[(2S)-2-(3-chlorophenyl)-2-methoxyethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperidine

(3R)-1-[(2S)-2-(3-chlorophenyl)-2-methoxyethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperidine (PubChem CID 164906286) has the molecular formula C22H28ClNO4S and a molecular weight of 437.99 g/mol. Its IUPAC name is (3R)-1-[(2S)-2-(3-chlorophenyl)-2-methoxyethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperidine.

Molecular Properties

Compound Name(3R)-1-[(2S)-2-(3-chlorophenyl)-2-methoxyethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperidine
PubChem CID164906286
Molecular FormulaC22H28ClNO4S
Molecular Weight437.99 g/mol
Exact Mass437.14
IUPAC Name(3R)-1-[(2S)-2-(3-chlorophenyl)-2-methoxyethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperidine
SMILESCO[C@H](CN1CCC[C@@H](COc2ccc(S(C)(=O)=O)cc2)C1)c1cccc(Cl)c1
InChIInChI=1S/C22H28ClNO4S/c1-27-22(18-6-3-7-19(23)13-18)15-24-12-4-5-17(14-24)16-28-20-8-10-21(11-9-20)29(2,25)26/h3,6-11,13,17,22H,4-5,12,14-16H2,1-2H3/t17-,22-/m1/s1
InChIKeyGLNVWVZZRQBZCE-VGOFRKELSA-N
XLogP4.22
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 ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(2S)-2-(3-chlorophenyl)-2-methoxyethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperidine?
The IUPAC name of (3R)-1-[(2S)-2-(3-chlorophenyl)-2-methoxyethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperidine (CID 164906286) is (3R)-1-[(2S)-2-(3-chlorophenyl)-2-methoxyethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperidine.
What is the SMILES notation for (3R)-1-[(2S)-2-(3-chlorophenyl)-2-methoxyethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperidine?
The canonical SMILES for (3R)-1-[(2S)-2-(3-chlorophenyl)-2-methoxyethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperidine is CO[C@H](CN1CCC[C@@H](COc2ccc(S(C)(=O)=O)cc2)C1)c1cccc(Cl)c1.
What is the InChIKey of (3R)-1-[(2S)-2-(3-chlorophenyl)-2-methoxyethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperidine?
The InChIKey is GLNVWVZZRQBZCE-VGOFRKELSA-N. The full InChI is InChI=1S/C22H28ClNO4S/c1-27-22(18-6-3-7-19(23)13-18)15-24-12-4-5-17(14-24)16-28-20-8-10-21(11-9-20)29(2,25)26/h3,6-11,13,17,22H,4-5,12,14-16H2,1-2H3/t17-,22-/m1/s1.
What are the key properties of (3R)-1-[(2S)-2-(3-chlorophenyl)-2-methoxyethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperidine?
(3R)-1-[(2S)-2-(3-chlorophenyl)-2-methoxyethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperidine has a molecular weight of 437.99 g/mol, XLogP of 4.22, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(2S)-2-(3-chlorophenyl)-2-methoxyethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperidine is sourced from PubChem (CID 164906286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).