(2R)-1-(3,4-dichlorophenyl)sulfonyl-2-methyl-4-[2-(trifluoromethyl)phenyl]piperazine

C18H17Cl2F3N2O2S — CID 24906061

IUPAC(2R)-1-(3,4-dichlorophenyl)sulfonyl-2-methyl-4-[2-(trifluoromethyl)phenyl]piperazine
SMILESC[C@@H]1CN(c2ccccc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H17Cl2F3N2O2S/c1-12-11-24(17-5-3-2-4-14(17)18(21,22)23)8-9-25(12)28(26,27)13-6-7-15(19)16(20)10-13/h2-7,10,12H,8-9,11H2,1H3/t12-/m1/s1
InChIKeyJEEXNJWEDOIWGR-GFCCVEGCSA-N
MW453.31 g/mol
LogP4.91
Rot. Bonds3

About (2R)-1-(3,4-dichlorophenyl)sulfonyl-2-methyl-4-[2-(trifluoromethyl)phenyl]piperazine

(2R)-1-(3,4-dichlorophenyl)sulfonyl-2-methyl-4-[2-(trifluoromethyl)phenyl]piperazine (PubChem CID 24906061) has the molecular formula C18H17Cl2F3N2O2S and a molecular weight of 453.31 g/mol. Its IUPAC name is (2R)-1-(3,4-dichlorophenyl)sulfonyl-2-methyl-4-[2-(trifluoromethyl)phenyl]piperazine.

Molecular Properties

Compound Name(2R)-1-(3,4-dichlorophenyl)sulfonyl-2-methyl-4-[2-(trifluoromethyl)phenyl]piperazine
PubChem CID24906061
Molecular FormulaC18H17Cl2F3N2O2S
Molecular Weight453.31 g/mol
Exact Mass452.03
IUPAC Name(2R)-1-(3,4-dichlorophenyl)sulfonyl-2-methyl-4-[2-(trifluoromethyl)phenyl]piperazine
SMILESC[C@@H]1CN(c2ccccc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H17Cl2F3N2O2S/c1-12-11-24(17-5-3-2-4-14(17)18(21,22)23)8-9-25(12)28(26,27)13-6-7-15(19)16(20)10-13/h2-7,10,12H,8-9,11H2,1H3/t12-/m1/s1
InChIKeyJEEXNJWEDOIWGR-GFCCVEGCSA-N
XLogP4.91
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.31
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3,4-dichlorophenyl)sulfonyl-2-methyl-4-[2-(trifluoromethyl)phenyl]piperazine?
The IUPAC name of (2R)-1-(3,4-dichlorophenyl)sulfonyl-2-methyl-4-[2-(trifluoromethyl)phenyl]piperazine (CID 24906061) is (2R)-1-(3,4-dichlorophenyl)sulfonyl-2-methyl-4-[2-(trifluoromethyl)phenyl]piperazine.
What is the SMILES notation for (2R)-1-(3,4-dichlorophenyl)sulfonyl-2-methyl-4-[2-(trifluoromethyl)phenyl]piperazine?
The canonical SMILES for (2R)-1-(3,4-dichlorophenyl)sulfonyl-2-methyl-4-[2-(trifluoromethyl)phenyl]piperazine is C[C@@H]1CN(c2ccccc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2R)-1-(3,4-dichlorophenyl)sulfonyl-2-methyl-4-[2-(trifluoromethyl)phenyl]piperazine?
The InChIKey is JEEXNJWEDOIWGR-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H17Cl2F3N2O2S/c1-12-11-24(17-5-3-2-4-14(17)18(21,22)23)8-9-25(12)28(26,27)13-6-7-15(19)16(20)10-13/h2-7,10,12H,8-9,11H2,1H3/t12-/m1/s1.
What are the key properties of (2R)-1-(3,4-dichlorophenyl)sulfonyl-2-methyl-4-[2-(trifluoromethyl)phenyl]piperazine?
(2R)-1-(3,4-dichlorophenyl)sulfonyl-2-methyl-4-[2-(trifluoromethyl)phenyl]piperazine has a molecular weight of 453.31 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3,4-dichlorophenyl)sulfonyl-2-methyl-4-[2-(trifluoromethyl)phenyl]piperazine is sourced from PubChem (CID 24906061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).