1-(2,5-dichlorophenoxy)-3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propan-2-ol

C20H21Cl2F3N2O5S — CID 4831008

IUPAC1-(2,5-dichlorophenoxy)-3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propan-2-ol
SMILESO=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCN(CC(O)COc2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C20H21Cl2F3N2O5S/c21-14-1-6-18(22)19(11-14)31-13-15(28)12-26-7-9-27(10-8-26)33(29,30)17-4-2-16(3-5-17)32-20(23,24)25/h1-6,11,15,28H,7-10,12-13H2
InChIKeyHRYJHKXRDWAYRA-UHFFFAOYSA-N
MW529.36 g/mol
LogP3.64
Rot. Bonds8

About 1-(2,5-dichlorophenoxy)-3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propan-2-ol

1-(2,5-dichlorophenoxy)-3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propan-2-ol (PubChem CID 4831008) has the molecular formula C20H21Cl2F3N2O5S and a molecular weight of 529.36 g/mol. Its IUPAC name is 1-(2,5-dichlorophenoxy)-3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-(2,5-dichlorophenoxy)-3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propan-2-ol
PubChem CID4831008
Molecular FormulaC20H21Cl2F3N2O5S
Molecular Weight529.36 g/mol
Exact Mass528.05
IUPAC Name1-(2,5-dichlorophenoxy)-3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propan-2-ol
SMILESO=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCN(CC(O)COc2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C20H21Cl2F3N2O5S/c21-14-1-6-18(22)19(11-14)31-13-15(28)12-26-7-9-27(10-8-26)33(29,30)17-4-2-16(3-5-17)32-20(23,24)25/h1-6,11,15,28H,7-10,12-13H2
InChIKeyHRYJHKXRDWAYRA-UHFFFAOYSA-N
XLogP3.64
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.36
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(2,5-dichlorophenoxy)-3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propan-2-ol with MolForge

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Related Compounds

1-[4-[(2S)-2-hydroxy-3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propoxy]phenyl]propan-1-one
CID 26918029
1-(2,5-dichlorophenoxy)-3-(4-pyridin-3-ylsulfonylpiperazin-1-yl)propan-2-ol
CID 55629803
1-(2-chlorophenoxy)-3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-2-ol
CID 112799354
1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(2,6-dimethylphenoxy)propan-2-ol
CID 46515456
1-(4-methylphenoxy)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol
CID 46798025
(2S)-1-[2-(4-chlorophenoxy)ethoxy]-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol
CID 26498058
1-(4-chlorophenoxy)-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol
CID 42909793
N-(5-chloro-2-pyridinyl)-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]acetamide
CID 55410656
5-(4-chloro-2-fluorophenoxy)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pentan-1-one
CID 175467202
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 4882768
1-(4-ethylphenoxy)-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol
CID 55346498
(2S)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-phenoxypropan-2-ol
CID 2440202

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorophenoxy)-3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propan-2-ol?
The IUPAC name of 1-(2,5-dichlorophenoxy)-3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propan-2-ol (CID 4831008) is 1-(2,5-dichlorophenoxy)-3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-(2,5-dichlorophenoxy)-3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-(2,5-dichlorophenoxy)-3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propan-2-ol is O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCN(CC(O)COc2cc(Cl)ccc2Cl)CC1.
What is the InChIKey of 1-(2,5-dichlorophenoxy)-3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propan-2-ol?
The InChIKey is HRYJHKXRDWAYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2F3N2O5S/c21-14-1-6-18(22)19(11-14)31-13-15(28)12-26-7-9-27(10-8-26)33(29,30)17-4-2-16(3-5-17)32-20(23,24)25/h1-6,11,15,28H,7-10,12-13H2.
What are the key properties of 1-(2,5-dichlorophenoxy)-3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propan-2-ol?
1-(2,5-dichlorophenoxy)-3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propan-2-ol has a molecular weight of 529.36 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorophenoxy)-3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propan-2-ol is sourced from PubChem (CID 4831008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).