1-[2-[5-chloro-2-(difluoromethoxy)phenyl]ethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperazine

C21H25ClF2N2O4S — CID 169274949

IUPAC1-[2-[5-chloro-2-(difluoromethoxy)phenyl]ethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperazine
SMILESCS(=O)(=O)c1ccc(OCC2CN(CCc3cc(Cl)ccc3OC(F)F)CCN2)cc1
InChIInChI=1S/C21H25ClF2N2O4S/c1-31(27,28)19-5-3-18(4-6-19)29-14-17-13-26(11-9-25-17)10-8-15-12-16(22)2-7-20(15)30-21(23)24/h2-7,12,17,21,25H,8-11,13-14H2,1H3
InChIKeyKNYLBCSFMJVEON-UHFFFAOYSA-N
MW474.96 g/mol
LogP3.24
Rot. Bonds9

About 1-[2-[5-chloro-2-(difluoromethoxy)phenyl]ethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperazine

1-[2-[5-chloro-2-(difluoromethoxy)phenyl]ethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperazine (PubChem CID 169274949) has the molecular formula C21H25ClF2N2O4S and a molecular weight of 474.96 g/mol. Its IUPAC name is 1-[2-[5-chloro-2-(difluoromethoxy)phenyl]ethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperazine.

Molecular Properties

Compound Name1-[2-[5-chloro-2-(difluoromethoxy)phenyl]ethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperazine
PubChem CID169274949
Molecular FormulaC21H25ClF2N2O4S
Molecular Weight474.96 g/mol
Exact Mass474.12
IUPAC Name1-[2-[5-chloro-2-(difluoromethoxy)phenyl]ethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperazine
SMILESCS(=O)(=O)c1ccc(OCC2CN(CCc3cc(Cl)ccc3OC(F)F)CCN2)cc1
InChIInChI=1S/C21H25ClF2N2O4S/c1-31(27,28)19-5-3-18(4-6-19)29-14-17-13-26(11-9-25-17)10-8-15-12-16(22)2-7-20(15)30-21(23)24/h2-7,12,17,21,25H,8-11,13-14H2,1H3
InChIKeyKNYLBCSFMJVEON-UHFFFAOYSA-N
XLogP3.24
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.96
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[2-[5-chloro-2-(difluoromethoxy)phenyl]ethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-chloro-2-(difluoromethoxy)phenyl]ethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperazine?
The IUPAC name of 1-[2-[5-chloro-2-(difluoromethoxy)phenyl]ethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperazine (CID 169274949) is 1-[2-[5-chloro-2-(difluoromethoxy)phenyl]ethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperazine.
What is the SMILES notation for 1-[2-[5-chloro-2-(difluoromethoxy)phenyl]ethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperazine?
The canonical SMILES for 1-[2-[5-chloro-2-(difluoromethoxy)phenyl]ethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperazine is CS(=O)(=O)c1ccc(OCC2CN(CCc3cc(Cl)ccc3OC(F)F)CCN2)cc1.
What is the InChIKey of 1-[2-[5-chloro-2-(difluoromethoxy)phenyl]ethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperazine?
The InChIKey is KNYLBCSFMJVEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClF2N2O4S/c1-31(27,28)19-5-3-18(4-6-19)29-14-17-13-26(11-9-25-17)10-8-15-12-16(22)2-7-20(15)30-21(23)24/h2-7,12,17,21,25H,8-11,13-14H2,1H3.
What are the key properties of 1-[2-[5-chloro-2-(difluoromethoxy)phenyl]ethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperazine?
1-[2-[5-chloro-2-(difluoromethoxy)phenyl]ethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperazine has a molecular weight of 474.96 g/mol, XLogP of 3.24, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-chloro-2-(difluoromethoxy)phenyl]ethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperazine is sourced from PubChem (CID 169274949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).