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

C21H25ClF2N2O4S — CID 164906203

IUPAC(3S)-1-[2-[5-chloro-2-(difluoromethoxy)phenyl]ethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperazine
SMILESCS(=O)(=O)c1ccc(OC[C@@H]2CN(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/t17-/m0/s1
InChIKeyKNYLBCSFMJVEON-KRWDZBQOSA-N
MW474.96 g/mol
LogP3.24
Rot. Bonds9

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

(3S)-1-[2-[5-chloro-2-(difluoromethoxy)phenyl]ethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperazine (PubChem CID 164906203) has the molecular formula C21H25ClF2N2O4S and a molecular weight of 474.96 g/mol. Its IUPAC name is (3S)-1-[2-[5-chloro-2-(difluoromethoxy)phenyl]ethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperazine.

Molecular Properties

Compound Name(3S)-1-[2-[5-chloro-2-(difluoromethoxy)phenyl]ethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperazine
PubChem CID164906203
Molecular FormulaC21H25ClF2N2O4S
Molecular Weight474.96 g/mol
Exact Mass474.12
IUPAC Name(3S)-1-[2-[5-chloro-2-(difluoromethoxy)phenyl]ethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperazine
SMILESCS(=O)(=O)c1ccc(OC[C@@H]2CN(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/t17-/m0/s1
InChIKeyKNYLBCSFMJVEON-KRWDZBQOSA-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

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[5-chloro-2-(difluoromethoxy)phenyl]ethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperazine?
The IUPAC name of (3S)-1-[2-[5-chloro-2-(difluoromethoxy)phenyl]ethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperazine (CID 164906203) is (3S)-1-[2-[5-chloro-2-(difluoromethoxy)phenyl]ethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperazine.
What is the SMILES notation for (3S)-1-[2-[5-chloro-2-(difluoromethoxy)phenyl]ethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperazine?
The canonical SMILES for (3S)-1-[2-[5-chloro-2-(difluoromethoxy)phenyl]ethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperazine is CS(=O)(=O)c1ccc(OC[C@@H]2CN(CCc3cc(Cl)ccc3OC(F)F)CCN2)cc1.
What is the InChIKey of (3S)-1-[2-[5-chloro-2-(difluoromethoxy)phenyl]ethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperazine?
The InChIKey is KNYLBCSFMJVEON-KRWDZBQOSA-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/t17-/m0/s1.
What are the key properties of (3S)-1-[2-[5-chloro-2-(difluoromethoxy)phenyl]ethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperazine?
(3S)-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 (3S)-1-[2-[5-chloro-2-(difluoromethoxy)phenyl]ethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperazine is sourced from PubChem (CID 164906203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).