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

C20H25ClN2O3S — CID 164906090

IUPAC(3S)-1-[2-(3-chlorophenyl)ethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperazine
SMILESCS(=O)(=O)c1ccc(OC[C@@H]2CN(CCc3cccc(Cl)c3)CCN2)cc1
InChIInChI=1S/C20H25ClN2O3S/c1-27(24,25)20-7-5-19(6-8-20)26-15-18-14-23(12-10-22-18)11-9-16-3-2-4-17(21)13-16/h2-8,13,18,22H,9-12,14-15H2,1H3/t18-/m0/s1
InChIKeyHXQOPAOSZUHJET-SFHVURJKSA-N
MW408.95 g/mol
LogP2.64
Rot. Bonds7

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

(3S)-1-[2-(3-chlorophenyl)ethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperazine (PubChem CID 164906090) has the molecular formula C20H25ClN2O3S and a molecular weight of 408.95 g/mol. Its IUPAC name is (3S)-1-[2-(3-chlorophenyl)ethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperazine.

Molecular Properties

Compound Name(3S)-1-[2-(3-chlorophenyl)ethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperazine
PubChem CID164906090
Molecular FormulaC20H25ClN2O3S
Molecular Weight408.95 g/mol
Exact Mass408.13
IUPAC Name(3S)-1-[2-(3-chlorophenyl)ethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperazine
SMILESCS(=O)(=O)c1ccc(OC[C@@H]2CN(CCc3cccc(Cl)c3)CCN2)cc1
InChIInChI=1S/C20H25ClN2O3S/c1-27(24,25)20-7-5-19(6-8-20)26-15-18-14-23(12-10-22-18)11-9-16-3-2-4-17(21)13-16/h2-8,13,18,22H,9-12,14-15H2,1H3/t18-/m0/s1
InChIKeyHXQOPAOSZUHJET-SFHVURJKSA-N
XLogP2.64
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.95
LogP ≤ 52.64
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-methylsulfonylphenoxy)methyl]piperazine?
The IUPAC name of (3S)-1-[2-(3-chlorophenyl)ethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperazine (CID 164906090) is (3S)-1-[2-(3-chlorophenyl)ethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperazine.
What is the SMILES notation for (3S)-1-[2-(3-chlorophenyl)ethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperazine?
The canonical SMILES for (3S)-1-[2-(3-chlorophenyl)ethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperazine is CS(=O)(=O)c1ccc(OC[C@@H]2CN(CCc3cccc(Cl)c3)CCN2)cc1.
What is the InChIKey of (3S)-1-[2-(3-chlorophenyl)ethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperazine?
The InChIKey is HXQOPAOSZUHJET-SFHVURJKSA-N. The full InChI is InChI=1S/C20H25ClN2O3S/c1-27(24,25)20-7-5-19(6-8-20)26-15-18-14-23(12-10-22-18)11-9-16-3-2-4-17(21)13-16/h2-8,13,18,22H,9-12,14-15H2,1H3/t18-/m0/s1.
What are the key properties of (3S)-1-[2-(3-chlorophenyl)ethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperazine?
(3S)-1-[2-(3-chlorophenyl)ethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperazine has a molecular weight of 408.95 g/mol, XLogP of 2.64, 7 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-methylsulfonylphenoxy)methyl]piperazine is sourced from PubChem (CID 164906090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).