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

C20H21F3N2O4S — CID 4801602

IUPAC2-(2-methoxyphenyl)-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
SMILESCOc1ccccc1CC(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C20H21F3N2O4S/c1-29-17-8-4-2-6-15(17)14-19(26)24-10-12-25(13-11-24)30(27,28)18-9-5-3-7-16(18)20(21,22)23/h2-9H,10-14H2,1H3
InChIKeyRNKFLRLOUGUTHL-UHFFFAOYSA-N
MW442.46 g/mol
LogP2.79
Rot. Bonds5

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

2-(2-methoxyphenyl)-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone (PubChem CID 4801602) has the molecular formula C20H21F3N2O4S and a molecular weight of 442.46 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-methoxyphenyl)-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
PubChem CID4801602
Molecular FormulaC20H21F3N2O4S
Molecular Weight442.46 g/mol
Exact Mass442.12
IUPAC Name2-(2-methoxyphenyl)-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
SMILESCOc1ccccc1CC(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C20H21F3N2O4S/c1-29-17-8-4-2-6-15(17)14-19(26)24-10-12-25(13-11-24)30(27,28)18-9-5-3-7-16(18)20(21,22)23/h2-9H,10-14H2,1H3
InChIKeyRNKFLRLOUGUTHL-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
Cyclohexyl-[4-(4-methoxy-benzenesulfonyl)-piperazin-1-yl]-methanone
CID 1078633
1-[4-(2-Fluorophenyl)sulfonylpiperazin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 2576575
2-(2-Methoxyphenyl)-1-[4-(2-phenylethyl)piperazin-1-yl]ethanone
CID 6465271
2-(2-Methoxy-phenyl)-1-[4-(3-phenyl-propyl)-piperazin-1-yl]-ethanone
CID 401818
2-(2-Methoxyphenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 6465259
1-[4-(3-Fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methylphenoxy)butan-1-one
CID 9369504
2-(2-Methoxy-phenyl)-1-{4-[2-(2-methoxy-phenyl)-ethyl]-piperazin-1-yl}-ethanone
CID 44364189
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
1-(2-Methoxybenzoyl)-4-(phenylsulfonyl)piperazine
CID 1147998
3-(4-Methoxyphenyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 2713002

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenyl)-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(2-methoxyphenyl)-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone (CID 4801602) is 2-(2-methoxyphenyl)-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-methoxyphenyl)-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-methoxyphenyl)-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone is COc1ccccc1CC(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 2-(2-methoxyphenyl)-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone?
The InChIKey is RNKFLRLOUGUTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O4S/c1-29-17-8-4-2-6-15(17)14-19(26)24-10-12-25(13-11-24)30(27,28)18-9-5-3-7-16(18)20(21,22)23/h2-9H,10-14H2,1H3.
What are the key properties of 2-(2-methoxyphenyl)-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone?
2-(2-methoxyphenyl)-1-[4-[2-(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-(2-methoxyphenyl)-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 4801602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).