[4-chloro-2-[[4-[(4-methylphenyl)methylsulfinyl]piperazin-1-yl]methyl]phenyl] acetate

C21H25ClN2O3S — CID 69350477

IUPAC[4-chloro-2-[[4-[(4-methylphenyl)methylsulfinyl]piperazin-1-yl]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(Cl)cc1CN1CCN(S(=O)Cc2ccc(C)cc2)CC1
InChIInChI=1S/C21H25ClN2O3S/c1-16-3-5-18(6-4-16)15-28(26)24-11-9-23(10-12-24)14-19-13-20(22)7-8-21(19)27-17(2)25/h3-8,13H,9-12,14-15H2,1-2H3
InChIKeyAOVYOVBTPRXUQN-UHFFFAOYSA-N
MW420.96 g/mol
LogP3.56
Rot. Bonds6

About [4-chloro-2-[[4-[(4-methylphenyl)methylsulfinyl]piperazin-1-yl]methyl]phenyl] acetate

[4-chloro-2-[[4-[(4-methylphenyl)methylsulfinyl]piperazin-1-yl]methyl]phenyl] acetate (PubChem CID 69350477) has the molecular formula C21H25ClN2O3S and a molecular weight of 420.96 g/mol. Its IUPAC name is [4-chloro-2-[[4-[(4-methylphenyl)methylsulfinyl]piperazin-1-yl]methyl]phenyl] acetate.

Molecular Properties

Compound Name[4-chloro-2-[[4-[(4-methylphenyl)methylsulfinyl]piperazin-1-yl]methyl]phenyl] acetate
PubChem CID69350477
Molecular FormulaC21H25ClN2O3S
Molecular Weight420.96 g/mol
Exact Mass420.13
IUPAC Name[4-chloro-2-[[4-[(4-methylphenyl)methylsulfinyl]piperazin-1-yl]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(Cl)cc1CN1CCN(S(=O)Cc2ccc(C)cc2)CC1
InChIInChI=1S/C21H25ClN2O3S/c1-16-3-5-18(6-4-16)15-28(26)24-11-9-23(10-12-24)14-19-13-20(22)7-8-21(19)27-17(2)25/h3-8,13H,9-12,14-15H2,1-2H3
InChIKeyAOVYOVBTPRXUQN-UHFFFAOYSA-N
XLogP3.56
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.96
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-[[4-[(4-methylphenyl)methylsulfinyl]piperazin-1-yl]methyl]phenyl] acetate?
The IUPAC name of [4-chloro-2-[[4-[(4-methylphenyl)methylsulfinyl]piperazin-1-yl]methyl]phenyl] acetate (CID 69350477) is [4-chloro-2-[[4-[(4-methylphenyl)methylsulfinyl]piperazin-1-yl]methyl]phenyl] acetate.
What is the SMILES notation for [4-chloro-2-[[4-[(4-methylphenyl)methylsulfinyl]piperazin-1-yl]methyl]phenyl] acetate?
The canonical SMILES for [4-chloro-2-[[4-[(4-methylphenyl)methylsulfinyl]piperazin-1-yl]methyl]phenyl] acetate is CC(=O)Oc1ccc(Cl)cc1CN1CCN(S(=O)Cc2ccc(C)cc2)CC1.
What is the InChIKey of [4-chloro-2-[[4-[(4-methylphenyl)methylsulfinyl]piperazin-1-yl]methyl]phenyl] acetate?
The InChIKey is AOVYOVBTPRXUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O3S/c1-16-3-5-18(6-4-16)15-28(26)24-11-9-23(10-12-24)14-19-13-20(22)7-8-21(19)27-17(2)25/h3-8,13H,9-12,14-15H2,1-2H3.
What are the key properties of [4-chloro-2-[[4-[(4-methylphenyl)methylsulfinyl]piperazin-1-yl]methyl]phenyl] acetate?
[4-chloro-2-[[4-[(4-methylphenyl)methylsulfinyl]piperazin-1-yl]methyl]phenyl] acetate has a molecular weight of 420.96 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-[[4-[(4-methylphenyl)methylsulfinyl]piperazin-1-yl]methyl]phenyl] acetate is sourced from PubChem (CID 69350477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).