(3S)-1-[2-(3-chlorophenyl)ethyl]-3-[[4-[(1S)-1-methylsulfonylethyl]phenoxy]methyl]piperazine

C22H29ClN2O3S — CID 172620403

IUPAC(3S)-1-[2-(3-chlorophenyl)ethyl]-3-[[4-[(1S)-1-methylsulfonylethyl]phenoxy]methyl]piperazine
SMILESC[C@@H](c1ccc(OC[C@@H]2CN(CCc3cccc(Cl)c3)CCN2)cc1)S(C)(=O)=O
InChIInChI=1S/C22H29ClN2O3S/c1-17(29(2,26)27)19-6-8-22(9-7-19)28-16-21-15-25(13-11-24-21)12-10-18-4-3-5-20(23)14-18/h3-9,14,17,21,24H,10-13,15-16H2,1-2H3/t17-,21-/m0/s1
InChIKeyJNFPSQNCMIZOIR-UWJYYQICSA-N
MW437.01 g/mol
LogP3.34
Rot. Bonds8

About (3S)-1-[2-(3-chlorophenyl)ethyl]-3-[[4-[(1S)-1-methylsulfonylethyl]phenoxy]methyl]piperazine

(3S)-1-[2-(3-chlorophenyl)ethyl]-3-[[4-[(1S)-1-methylsulfonylethyl]phenoxy]methyl]piperazine (PubChem CID 172620403) has the molecular formula C22H29ClN2O3S and a molecular weight of 437.01 g/mol. Its IUPAC name is (3S)-1-[2-(3-chlorophenyl)ethyl]-3-[[4-[(1S)-1-methylsulfonylethyl]phenoxy]methyl]piperazine.

Molecular Properties

Compound Name(3S)-1-[2-(3-chlorophenyl)ethyl]-3-[[4-[(1S)-1-methylsulfonylethyl]phenoxy]methyl]piperazine
PubChem CID172620403
Molecular FormulaC22H29ClN2O3S
Molecular Weight437.01 g/mol
Exact Mass436.16
IUPAC Name(3S)-1-[2-(3-chlorophenyl)ethyl]-3-[[4-[(1S)-1-methylsulfonylethyl]phenoxy]methyl]piperazine
SMILESC[C@@H](c1ccc(OC[C@@H]2CN(CCc3cccc(Cl)c3)CCN2)cc1)S(C)(=O)=O
InChIInChI=1S/C22H29ClN2O3S/c1-17(29(2,26)27)19-6-8-22(9-7-19)28-16-21-15-25(13-11-24-21)12-10-18-4-3-5-20(23)14-18/h3-9,14,17,21,24H,10-13,15-16H2,1-2H3/t17-,21-/m0/s1
InChIKeyJNFPSQNCMIZOIR-UWJYYQICSA-N
XLogP3.34
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.01
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(3-chlorophenyl)ethyl]-3-[[4-[(1S)-1-methylsulfonylethyl]phenoxy]methyl]piperazine?
The IUPAC name of (3S)-1-[2-(3-chlorophenyl)ethyl]-3-[[4-[(1S)-1-methylsulfonylethyl]phenoxy]methyl]piperazine (CID 172620403) is (3S)-1-[2-(3-chlorophenyl)ethyl]-3-[[4-[(1S)-1-methylsulfonylethyl]phenoxy]methyl]piperazine.
What is the SMILES notation for (3S)-1-[2-(3-chlorophenyl)ethyl]-3-[[4-[(1S)-1-methylsulfonylethyl]phenoxy]methyl]piperazine?
The canonical SMILES for (3S)-1-[2-(3-chlorophenyl)ethyl]-3-[[4-[(1S)-1-methylsulfonylethyl]phenoxy]methyl]piperazine is C[C@@H](c1ccc(OC[C@@H]2CN(CCc3cccc(Cl)c3)CCN2)cc1)S(C)(=O)=O.
What is the InChIKey of (3S)-1-[2-(3-chlorophenyl)ethyl]-3-[[4-[(1S)-1-methylsulfonylethyl]phenoxy]methyl]piperazine?
The InChIKey is JNFPSQNCMIZOIR-UWJYYQICSA-N. The full InChI is InChI=1S/C22H29ClN2O3S/c1-17(29(2,26)27)19-6-8-22(9-7-19)28-16-21-15-25(13-11-24-21)12-10-18-4-3-5-20(23)14-18/h3-9,14,17,21,24H,10-13,15-16H2,1-2H3/t17-,21-/m0/s1.
What are the key properties of (3S)-1-[2-(3-chlorophenyl)ethyl]-3-[[4-[(1S)-1-methylsulfonylethyl]phenoxy]methyl]piperazine?
(3S)-1-[2-(3-chlorophenyl)ethyl]-3-[[4-[(1S)-1-methylsulfonylethyl]phenoxy]methyl]piperazine has a molecular weight of 437.01 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(3-chlorophenyl)ethyl]-3-[[4-[(1S)-1-methylsulfonylethyl]phenoxy]methyl]piperazine is sourced from PubChem (CID 172620403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).