(2S)-1-(3-bromophenoxy)-3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol

C20H21BrClF3N2O4S — CID 2114419

IUPAC(2S)-1-(3-bromophenoxy)-3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol
SMILESO=S(=O)(c1cc(C(F)(F)F)ccc1Cl)N1CCN(C[C@H](O)COc2cccc(Br)c2)CC1
InChIInChI=1S/C20H21BrClF3N2O4S/c21-15-2-1-3-17(11-15)31-13-16(28)12-26-6-8-27(9-7-26)32(29,30)19-10-14(20(23,24)25)4-5-18(19)22/h1-5,10-11,16,28H,6-9,12-13H2/t16-/m0/s1
InChIKeyVFTGYPOQCSSYSZ-INIZCTEOSA-N
MW557.82 g/mol
LogP3.87
Rot. Bonds7

About (2S)-1-(3-bromophenoxy)-3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol

(2S)-1-(3-bromophenoxy)-3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol (PubChem CID 2114419) has the molecular formula C20H21BrClF3N2O4S and a molecular weight of 557.82 g/mol. Its IUPAC name is (2S)-1-(3-bromophenoxy)-3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(3-bromophenoxy)-3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol
PubChem CID2114419
Molecular FormulaC20H21BrClF3N2O4S
Molecular Weight557.82 g/mol
Exact Mass556.00
IUPAC Name(2S)-1-(3-bromophenoxy)-3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol
SMILESO=S(=O)(c1cc(C(F)(F)F)ccc1Cl)N1CCN(C[C@H](O)COc2cccc(Br)c2)CC1
InChIInChI=1S/C20H21BrClF3N2O4S/c21-15-2-1-3-17(11-15)31-13-16(28)12-26-6-8-27(9-7-26)32(29,30)19-10-14(20(23,24)25)4-5-18(19)22/h1-5,10-11,16,28H,6-9,12-13H2/t16-/m0/s1
InChIKeyVFTGYPOQCSSYSZ-INIZCTEOSA-N
XLogP3.87
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.82
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-[(3-methoxyphenyl)methoxy]propan-2-ol
CID 25339856
(2R)-1-(3-bromophenoxy)-3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propan-2-ol
CID 6359094
1-[4-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]ethanone
CID 110906728
1-(4-chlorophenoxy)-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol
CID 42909793
1-(4-ethylphenoxy)-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol
CID 55346498
(2S)-1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]-3-(2,6-dimethylphenoxy)propan-2-ol
CID 2114681
1-(4-bromophenoxy)-3-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]propan-2-ol
CID 46615685
(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 66549919
1-(4-bromophenoxy)-3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propan-2-ol
CID 46557327
(2R)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 71570780
[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-piperidin-1-ylmethanone
CID 24622280
1-[3-[3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone
CID 4282416

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-bromophenoxy)-3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-(3-bromophenoxy)-3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol (CID 2114419) is (2S)-1-(3-bromophenoxy)-3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-(3-bromophenoxy)-3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-(3-bromophenoxy)-3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol is O=S(=O)(c1cc(C(F)(F)F)ccc1Cl)N1CCN(C[C@H](O)COc2cccc(Br)c2)CC1.
What is the InChIKey of (2S)-1-(3-bromophenoxy)-3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol?
The InChIKey is VFTGYPOQCSSYSZ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21BrClF3N2O4S/c21-15-2-1-3-17(11-15)31-13-16(28)12-26-6-8-27(9-7-26)32(29,30)19-10-14(20(23,24)25)4-5-18(19)22/h1-5,10-11,16,28H,6-9,12-13H2/t16-/m0/s1.
What are the key properties of (2S)-1-(3-bromophenoxy)-3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol?
(2S)-1-(3-bromophenoxy)-3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol has a molecular weight of 557.82 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-bromophenoxy)-3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol is sourced from PubChem (CID 2114419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).