2-(3-methoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone

C20H21F3N2O4S — CID 2664261

IUPAC2-(3-methoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
SMILESCOc1cccc(CC(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C20H21F3N2O4S/c1-29-17-6-2-4-15(12-17)13-19(26)24-8-10-25(11-9-24)30(27,28)18-7-3-5-16(14-18)20(21,22)23/h2-7,12,14H,8-11,13H2,1H3
InChIKeyPLTOTLPVURPREV-UHFFFAOYSA-N
MW442.46 g/mol
LogP2.79
Rot. Bonds5

About 2-(3-methoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone

2-(3-methoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone (PubChem CID 2664261) has the molecular formula C20H21F3N2O4S and a molecular weight of 442.46 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
PubChem CID2664261
Molecular FormulaC20H21F3N2O4S
Molecular Weight442.46 g/mol
Exact Mass442.12
IUPAC Name2-(3-methoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
SMILESCOc1cccc(CC(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C20H21F3N2O4S/c1-29-17-6-2-4-15(12-17)13-19(26)24-8-10-25(11-9-24)30(27,28)18-7-3-5-16(14-18)20(21,22)23/h2-7,12,14H,8-11,13H2,1H3
InChIKeyPLTOTLPVURPREV-UHFFFAOYSA-N
XLogP2.79
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-(3-methoxy-5-(trifluoromethyl)phenylsulfonyl)piperazin-1-yl)((1R,2R)-2-(4-(trifluoromethyl)phenyl)cyclopropyl)methanone
CID 42625863
(4-(3-isopropoxy-5-(trifluoromethyl)phenylsulfonyl)piperazin-1-yl)((1R,2R)-2-(4-(trifluoromethyl)phenyl)cyclopropyl)methanone
CID 42625864
1-[4-(2-Fluorophenyl)sulfonylpiperazin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 2576575
2-(3-Methoxy-phenyl)-1-[4-(3-phenyl-propyl)-piperazin-1-yl]-ethanone
CID 401820
2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 2547631
3-(4-benzylpiperazino)sulfonyl-N-[4-(difluoromethoxy)benzyl]-N-methyl-benzamide
CID 25161778
3-(trifluoromethyl)-5-(4-((1R,2R)-2-(4-(trifluoromethyl)phenyl)cyclopropanecarbonyl)piperazin-1-ylsulfonyl)phenyl dimethylcarbamate
CID 42625547
2-(3-Methoxy-phenyl)-1-{4-[2-(3-methoxy-phenyl)-ethyl]-piperazin-1-yl}-ethanone
CID 44364199
1-[4-(4-Methylphenyl)sulfonylpiperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 2161753
3-(4-Methoxyphenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 4822535
1-[4-(3-Fluorophenyl)sulfonylpiperazin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 18114269
2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 2470118

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(3-methoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone (CID 2664261) is 2-(3-methoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3-methoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(3-methoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone is COc1cccc(CC(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone?
The InChIKey is PLTOTLPVURPREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O4S/c1-29-17-6-2-4-15(12-17)13-19(26)24-8-10-25(11-9-24)30(27,28)18-7-3-5-16(14-18)20(21,22)23/h2-7,12,14H,8-11,13H2,1H3.
What are the key properties of 2-(3-methoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone?
2-(3-methoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone has a molecular weight of 442.46 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 2664261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).