1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[3,5-bis(trifluoromethyl)phenoxy]ethanone

C20H18F6N2O4S — CID 2544511

IUPAC1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[3,5-bis(trifluoromethyl)phenoxy]ethanone
SMILESO=C(COc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C20H18F6N2O4S/c21-19(22,23)14-10-15(20(24,25)26)12-16(11-14)32-13-18(29)27-6-8-28(9-7-27)33(30,31)17-4-2-1-3-5-17/h1-5,10-12H,6-9,13H2
InChIKeyKCUMKOKAXXIANN-UHFFFAOYSA-N
MW496.43 g/mol
LogP3.64
Rot. Bonds5

About 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[3,5-bis(trifluoromethyl)phenoxy]ethanone

1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[3,5-bis(trifluoromethyl)phenoxy]ethanone (PubChem CID 2544511) has the molecular formula C20H18F6N2O4S and a molecular weight of 496.43 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[3,5-bis(trifluoromethyl)phenoxy]ethanone.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[3,5-bis(trifluoromethyl)phenoxy]ethanone
PubChem CID2544511
Molecular FormulaC20H18F6N2O4S
Molecular Weight496.43 g/mol
Exact Mass496.09
IUPAC Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[3,5-bis(trifluoromethyl)phenoxy]ethanone
SMILESO=C(COc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C20H18F6N2O4S/c21-19(22,23)14-10-15(20(24,25)26)12-16(11-14)32-13-18(29)27-6-8-28(9-7-27)33(30,31)17-4-2-1-3-5-17/h1-5,10-12H,6-9,13H2
InChIKeyKCUMKOKAXXIANN-UHFFFAOYSA-N
XLogP3.64
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.43
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-tert-butylphenoxy)ethanone
CID 2634555
2-(3-chloro-4-fluorophenoxy)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 55558781
2-phenoxy-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 4812262
4-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethoxy]benzamide
CID 7931291
2-[3,5-bis(trifluoromethyl)phenoxy]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 55401372
2-(2,6-dimethylphenoxy)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 26181706
4-phenoxy-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-1-one
CID 55337887
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-chloro-3-ethylphenoxy)ethanone
CID 7642694
4-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethoxy]benzoic acid
CID 45417208
N-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 55339531
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone
CID 71904291
2-(2,4-dimethylphenoxy)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 24543647

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[3,5-bis(trifluoromethyl)phenoxy]ethanone?
The IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[3,5-bis(trifluoromethyl)phenoxy]ethanone (CID 2544511) is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[3,5-bis(trifluoromethyl)phenoxy]ethanone.
What is the SMILES notation for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[3,5-bis(trifluoromethyl)phenoxy]ethanone?
The canonical SMILES for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[3,5-bis(trifluoromethyl)phenoxy]ethanone is O=C(COc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[3,5-bis(trifluoromethyl)phenoxy]ethanone?
The InChIKey is KCUMKOKAXXIANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F6N2O4S/c21-19(22,23)14-10-15(20(24,25)26)12-16(11-14)32-13-18(29)27-6-8-28(9-7-27)33(30,31)17-4-2-1-3-5-17/h1-5,10-12H,6-9,13H2.
What are the key properties of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[3,5-bis(trifluoromethyl)phenoxy]ethanone?
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[3,5-bis(trifluoromethyl)phenoxy]ethanone has a molecular weight of 496.43 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[3,5-bis(trifluoromethyl)phenoxy]ethanone is sourced from PubChem (CID 2544511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).