(2S,5S)-1-[2-(3-chlorophenyl)ethyl]-2-methyl-5-[(4-methylsulfonylphenoxy)methyl]piperazine

C21H27ClN2O3S — CID 164906114

IUPAC(2S,5S)-1-[2-(3-chlorophenyl)ethyl]-2-methyl-5-[(4-methylsulfonylphenoxy)methyl]piperazine
SMILESC[C@H]1CN[C@H](COc2ccc(S(C)(=O)=O)cc2)CN1CCc1cccc(Cl)c1
InChIInChI=1S/C21H27ClN2O3S/c1-16-13-23-19(14-24(16)11-10-17-4-3-5-18(22)12-17)15-27-20-6-8-21(9-7-20)28(2,25)26/h3-9,12,16,19,23H,10-11,13-15H2,1-2H3/t16-,19-/m0/s1
InChIKeyFEMAKUCRGSHTSC-LPHOPBHVSA-N
MW422.98 g/mol
LogP3.03
Rot. Bonds7

About (2S,5S)-1-[2-(3-chlorophenyl)ethyl]-2-methyl-5-[(4-methylsulfonylphenoxy)methyl]piperazine

(2S,5S)-1-[2-(3-chlorophenyl)ethyl]-2-methyl-5-[(4-methylsulfonylphenoxy)methyl]piperazine (PubChem CID 164906114) has the molecular formula C21H27ClN2O3S and a molecular weight of 422.98 g/mol. Its IUPAC name is (2S,5S)-1-[2-(3-chlorophenyl)ethyl]-2-methyl-5-[(4-methylsulfonylphenoxy)methyl]piperazine.

Molecular Properties

Compound Name(2S,5S)-1-[2-(3-chlorophenyl)ethyl]-2-methyl-5-[(4-methylsulfonylphenoxy)methyl]piperazine
PubChem CID164906114
Molecular FormulaC21H27ClN2O3S
Molecular Weight422.98 g/mol
Exact Mass422.14
IUPAC Name(2S,5S)-1-[2-(3-chlorophenyl)ethyl]-2-methyl-5-[(4-methylsulfonylphenoxy)methyl]piperazine
SMILESC[C@H]1CN[C@H](COc2ccc(S(C)(=O)=O)cc2)CN1CCc1cccc(Cl)c1
InChIInChI=1S/C21H27ClN2O3S/c1-16-13-23-19(14-24(16)11-10-17-4-3-5-18(22)12-17)15-27-20-6-8-21(9-7-20)28(2,25)26/h3-9,12,16,19,23H,10-11,13-15H2,1-2H3/t16-,19-/m0/s1
InChIKeyFEMAKUCRGSHTSC-LPHOPBHVSA-N
XLogP3.03
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.98
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-1-[2-(3-chlorophenyl)ethyl]-2-methyl-5-[(4-methylsulfonylphenoxy)methyl]piperazine?
The IUPAC name of (2S,5S)-1-[2-(3-chlorophenyl)ethyl]-2-methyl-5-[(4-methylsulfonylphenoxy)methyl]piperazine (CID 164906114) is (2S,5S)-1-[2-(3-chlorophenyl)ethyl]-2-methyl-5-[(4-methylsulfonylphenoxy)methyl]piperazine.
What is the SMILES notation for (2S,5S)-1-[2-(3-chlorophenyl)ethyl]-2-methyl-5-[(4-methylsulfonylphenoxy)methyl]piperazine?
The canonical SMILES for (2S,5S)-1-[2-(3-chlorophenyl)ethyl]-2-methyl-5-[(4-methylsulfonylphenoxy)methyl]piperazine is C[C@H]1CN[C@H](COc2ccc(S(C)(=O)=O)cc2)CN1CCc1cccc(Cl)c1.
What is the InChIKey of (2S,5S)-1-[2-(3-chlorophenyl)ethyl]-2-methyl-5-[(4-methylsulfonylphenoxy)methyl]piperazine?
The InChIKey is FEMAKUCRGSHTSC-LPHOPBHVSA-N. The full InChI is InChI=1S/C21H27ClN2O3S/c1-16-13-23-19(14-24(16)11-10-17-4-3-5-18(22)12-17)15-27-20-6-8-21(9-7-20)28(2,25)26/h3-9,12,16,19,23H,10-11,13-15H2,1-2H3/t16-,19-/m0/s1.
What are the key properties of (2S,5S)-1-[2-(3-chlorophenyl)ethyl]-2-methyl-5-[(4-methylsulfonylphenoxy)methyl]piperazine?
(2S,5S)-1-[2-(3-chlorophenyl)ethyl]-2-methyl-5-[(4-methylsulfonylphenoxy)methyl]piperazine has a molecular weight of 422.98 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-1-[2-(3-chlorophenyl)ethyl]-2-methyl-5-[(4-methylsulfonylphenoxy)methyl]piperazine is sourced from PubChem (CID 164906114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).