(2R)-1-(5-bromo-2-methoxyphenyl)sulfonyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazine

C19H19BrF4N2O3S — CID 57418384

IUPAC(2R)-1-(5-bromo-2-methoxyphenyl)sulfonyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazine
SMILESCOc1ccc(Br)cc1S(=O)(=O)N1CCN(c2ccc(F)cc2C(F)(F)F)C[C@H]1C
InChIInChI=1S/C19H19BrF4N2O3S/c1-12-11-25(16-5-4-14(21)10-15(16)19(22,23)24)7-8-26(12)30(27,28)18-9-13(20)3-6-17(18)29-2/h3-6,9-10,12H,7-8,11H2,1-2H3/t12-/m1/s1
InChIKeyMZFCATPWWBJCEO-GFCCVEGCSA-N
MW511.34 g/mol
LogP4.51
Rot. Bonds4

About (2R)-1-(5-bromo-2-methoxyphenyl)sulfonyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazine

(2R)-1-(5-bromo-2-methoxyphenyl)sulfonyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazine (PubChem CID 57418384) has the molecular formula C19H19BrF4N2O3S and a molecular weight of 511.34 g/mol. Its IUPAC name is (2R)-1-(5-bromo-2-methoxyphenyl)sulfonyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazine.

Molecular Properties

Compound Name(2R)-1-(5-bromo-2-methoxyphenyl)sulfonyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazine
PubChem CID57418384
Molecular FormulaC19H19BrF4N2O3S
Molecular Weight511.34 g/mol
Exact Mass510.02
IUPAC Name(2R)-1-(5-bromo-2-methoxyphenyl)sulfonyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazine
SMILESCOc1ccc(Br)cc1S(=O)(=O)N1CCN(c2ccc(F)cc2C(F)(F)F)C[C@H]1C
InChIInChI=1S/C19H19BrF4N2O3S/c1-12-11-25(16-5-4-14(21)10-15(16)19(22,23)24)7-8-26(12)30(27,28)18-9-13(20)3-6-17(18)29-2/h3-6,9-10,12H,7-8,11H2,1-2H3/t12-/m1/s1
InChIKeyMZFCATPWWBJCEO-GFCCVEGCSA-N
XLogP4.51
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.34
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(5-bromo-2-methoxyphenyl)sulfonyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazine?
The IUPAC name of (2R)-1-(5-bromo-2-methoxyphenyl)sulfonyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazine (CID 57418384) is (2R)-1-(5-bromo-2-methoxyphenyl)sulfonyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazine.
What is the SMILES notation for (2R)-1-(5-bromo-2-methoxyphenyl)sulfonyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazine?
The canonical SMILES for (2R)-1-(5-bromo-2-methoxyphenyl)sulfonyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazine is COc1ccc(Br)cc1S(=O)(=O)N1CCN(c2ccc(F)cc2C(F)(F)F)C[C@H]1C.
What is the InChIKey of (2R)-1-(5-bromo-2-methoxyphenyl)sulfonyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazine?
The InChIKey is MZFCATPWWBJCEO-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H19BrF4N2O3S/c1-12-11-25(16-5-4-14(21)10-15(16)19(22,23)24)7-8-26(12)30(27,28)18-9-13(20)3-6-17(18)29-2/h3-6,9-10,12H,7-8,11H2,1-2H3/t12-/m1/s1.
What are the key properties of (2R)-1-(5-bromo-2-methoxyphenyl)sulfonyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazine?
(2R)-1-(5-bromo-2-methoxyphenyl)sulfonyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazine has a molecular weight of 511.34 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(5-bromo-2-methoxyphenyl)sulfonyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazine is sourced from PubChem (CID 57418384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).