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

C22H26ClF3N2O5S — CID 25339856

IUPAC(2S)-1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-[(3-methoxyphenyl)methoxy]propan-2-ol
SMILESCOc1cccc(COC[C@@H](O)CN2CCN(S(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)c1
InChIInChI=1S/C22H26ClF3N2O5S/c1-32-19-4-2-3-16(11-19)14-33-15-18(29)13-27-7-9-28(10-8-27)34(30,31)21-12-17(22(24,25)26)5-6-20(21)23/h2-6,11-12,18,29H,7-10,13-15H2,1H3/t18-/m0/s1
InChIKeyJZKWEHAXNRQDGV-SFHVURJKSA-N
MW522.97 g/mol
LogP3.25
Rot. Bonds9

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

(2S)-1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-[(3-methoxyphenyl)methoxy]propan-2-ol (PubChem CID 25339856) has the molecular formula C22H26ClF3N2O5S and a molecular weight of 522.97 g/mol. Its IUPAC name is (2S)-1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-[(3-methoxyphenyl)methoxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-[(3-methoxyphenyl)methoxy]propan-2-ol
PubChem CID25339856
Molecular FormulaC22H26ClF3N2O5S
Molecular Weight522.97 g/mol
Exact Mass522.12
IUPAC Name(2S)-1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-[(3-methoxyphenyl)methoxy]propan-2-ol
SMILESCOc1cccc(COC[C@@H](O)CN2CCN(S(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)c1
InChIInChI=1S/C22H26ClF3N2O5S/c1-32-19-4-2-3-16(11-19)14-33-15-18(29)13-27-7-9-28(10-8-27)34(30,31)21-12-17(22(24,25)26)5-6-20(21)23/h2-6,11-12,18,29H,7-10,13-15H2,1H3/t18-/m0/s1
InChIKeyJZKWEHAXNRQDGV-SFHVURJKSA-N
XLogP3.25
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.97
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-(3-bromophenoxy)-3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol
CID 2114419
(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(3-methoxyphenyl)methoxy]propan-2-ol
CID 2125971
2-[4-[2-hydroxy-3-[(3-methoxyphenyl)methoxy]propyl]piperazin-1-yl]phenol
CID 78782848
1-[(3-methoxyphenyl)methoxy]-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-2-ol
CID 134055442
(2R)-1-[(3-methoxyphenyl)methoxy]-3-[(3R)-3-(trifluoromethyl)piperidin-1-yl]propan-2-ol
CID 100835770
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-[(3-methoxyphenyl)methoxy]-3-(4-pyrazol-1-ylpiperidin-1-yl)propan-2-ol
CID 111110705
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
(2S)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[(3,4,5-trimethoxyphenyl)methoxy]propan-2-ol
CID 34064926
1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine chloride
CID 53351945

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-[(3-methoxyphenyl)methoxy]propan-2-ol?
The IUPAC name of (2S)-1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-[(3-methoxyphenyl)methoxy]propan-2-ol (CID 25339856) is (2S)-1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-[(3-methoxyphenyl)methoxy]propan-2-ol.
What is the SMILES notation for (2S)-1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-[(3-methoxyphenyl)methoxy]propan-2-ol?
The canonical SMILES for (2S)-1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-[(3-methoxyphenyl)methoxy]propan-2-ol is COc1cccc(COC[C@@H](O)CN2CCN(S(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)c1.
What is the InChIKey of (2S)-1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-[(3-methoxyphenyl)methoxy]propan-2-ol?
The InChIKey is JZKWEHAXNRQDGV-SFHVURJKSA-N. The full InChI is InChI=1S/C22H26ClF3N2O5S/c1-32-19-4-2-3-16(11-19)14-33-15-18(29)13-27-7-9-28(10-8-27)34(30,31)21-12-17(22(24,25)26)5-6-20(21)23/h2-6,11-12,18,29H,7-10,13-15H2,1H3/t18-/m0/s1.
What are the key properties of (2S)-1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-[(3-methoxyphenyl)methoxy]propan-2-ol?
(2S)-1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-[(3-methoxyphenyl)methoxy]propan-2-ol has a molecular weight of 522.97 g/mol, XLogP of 3.25, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-[(3-methoxyphenyl)methoxy]propan-2-ol is sourced from PubChem (CID 25339856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).