[4-(2-ethylsulfonylbenzoyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone

C21H21F3N2O4S — CID 55747004

IUPAC[4-(2-ethylsulfonylbenzoyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCCS(=O)(=O)c1ccccc1C(=O)N1CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H21F3N2O4S/c1-2-31(29,30)18-9-4-3-8-17(18)20(28)26-12-10-25(11-13-26)19(27)15-6-5-7-16(14-15)21(22,23)24/h3-9,14H,2,10-13H2,1H3
InChIKeyCGJYJPSZJFEQSQ-UHFFFAOYSA-N
MW454.47 g/mol
LogP3.10
Rot. Bonds4

About [4-(2-ethylsulfonylbenzoyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone

[4-(2-ethylsulfonylbenzoyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 55747004) has the molecular formula C21H21F3N2O4S and a molecular weight of 454.47 g/mol. Its IUPAC name is [4-(2-ethylsulfonylbenzoyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(2-ethylsulfonylbenzoyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
PubChem CID55747004
Molecular FormulaC21H21F3N2O4S
Molecular Weight454.47 g/mol
Exact Mass454.12
IUPAC Name[4-(2-ethylsulfonylbenzoyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCCS(=O)(=O)c1ccccc1C(=O)N1CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H21F3N2O4S/c1-2-31(29,30)18-9-4-3-8-17(18)20(28)26-12-10-25(11-13-26)19(27)15-6-5-7-16(14-15)21(22,23)24/h3-9,14H,2,10-13H2,1H3
InChIKeyCGJYJPSZJFEQSQ-UHFFFAOYSA-N
XLogP3.10
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(2-ethylsulfonylbenzoyl)piperazine-1-carboxylate
CID 38152114
1-[4-(2-ethylsulfonylbenzoyl)piperazin-1-yl]-2-methylpropan-1-one
CID 51251435
(3-ethylsulfonylazetidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 121164314
(4-propan-2-ylpiperidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 21025548
1-[3-(trifluoromethyl)benzoyl]piperidin-4-one
CID 3815225
[4-(4-piperidin-1-ylsulfonylphenyl)sulfonylpiperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 154851904
N-methyl-N-propan-2-yl-2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]acetamide
CID 86993491
(3-methylphenyl)-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 8925108
(4-aminophenyl)-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone;hydrochloride
CID 119720545
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 26202322
naphthalen-1-yl-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 26204474
[4-(2-methylsulfonylbenzoyl)piperazin-1-yl]-phenylmethanone
CID 31305883

Frequently Asked Questions

What is the IUPAC name of [4-(2-ethylsulfonylbenzoyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-(2-ethylsulfonylbenzoyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone (CID 55747004) is [4-(2-ethylsulfonylbenzoyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-(2-ethylsulfonylbenzoyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-(2-ethylsulfonylbenzoyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone is CCS(=O)(=O)c1ccccc1C(=O)N1CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [4-(2-ethylsulfonylbenzoyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is CGJYJPSZJFEQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O4S/c1-2-31(29,30)18-9-4-3-8-17(18)20(28)26-12-10-25(11-13-26)19(27)15-6-5-7-16(14-15)21(22,23)24/h3-9,14H,2,10-13H2,1H3.
What are the key properties of [4-(2-ethylsulfonylbenzoyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
[4-(2-ethylsulfonylbenzoyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 454.47 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-ethylsulfonylbenzoyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 55747004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).