1-[4-[4-[2-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]sulfonylphenyl]ethanone

C19H19F3N2O5S2 — CID 55636005

IUPAC1-[4-[4-[2-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCN(c3ccccc3S(=O)(=O)C(F)(F)F)CC2)cc1
InChIInChI=1S/C19H19F3N2O5S2/c1-14(25)15-6-8-16(9-7-15)31(28,29)24-12-10-23(11-13-24)17-4-2-3-5-18(17)30(26,27)19(20,21)22/h2-9H,10-13H2,1H3
InChIKeyJRDXNCZKBQKVFC-UHFFFAOYSA-N
MW476.50 g/mol
LogP2.69
Rot. Bonds5

About 1-[4-[4-[2-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]sulfonylphenyl]ethanone

1-[4-[4-[2-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]sulfonylphenyl]ethanone (PubChem CID 55636005) has the molecular formula C19H19F3N2O5S2 and a molecular weight of 476.50 g/mol. Its IUPAC name is 1-[4-[4-[2-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]sulfonylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[2-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]sulfonylphenyl]ethanone
PubChem CID55636005
Molecular FormulaC19H19F3N2O5S2
Molecular Weight476.50 g/mol
Exact Mass476.07
IUPAC Name1-[4-[4-[2-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCN(c3ccccc3S(=O)(=O)C(F)(F)F)CC2)cc1
InChIInChI=1S/C19H19F3N2O5S2/c1-14(25)15-6-8-16(9-7-15)31(28,29)24-12-10-23(11-13-24)17-4-2-3-5-18(17)30(26,27)19(20,21)22/h2-9H,10-13H2,1H3
InChIKeyJRDXNCZKBQKVFC-UHFFFAOYSA-N
XLogP2.69
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylbenzoate
CID 26527277
1-[4-(4-quinolin-1-ium-2-ylpiperazin-1-yl)sulfonylphenyl]ethanone
CID 9196056
1-[2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-6-fluorophenyl]ethanone
CID 26449618
1-[4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]sulfonylphenyl]ethanone
CID 4844704
2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-5-bromobenzonitrile
CID 133451292
1-[4-[4-(2-phenylquinazolin-4-yl)piperazin-1-yl]sulfonylphenyl]ethanone
CID 26454973
4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-N-(2,2,2-trifluoroethyl)benzamide
CID 32737680
[1-[2-(trifluoromethylsulfonyl)phenyl]piperidin-4-yl]methanol
CID 56796829
1-(4-piperazin-1-ylsulfonylphenyl)ethanone
CID 2125328
1-morpholin-4-yl-2-[4-[2-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]ethane-1,2-dione
CID 55635933
1-[3-fluoro-4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]phenyl]ethanone
CID 26541806
4-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 26541847

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]sulfonylphenyl]ethanone?
The IUPAC name of 1-[4-[4-[2-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]sulfonylphenyl]ethanone (CID 55636005) is 1-[4-[4-[2-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]sulfonylphenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[2-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]sulfonylphenyl]ethanone?
The canonical SMILES for 1-[4-[4-[2-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]sulfonylphenyl]ethanone is CC(=O)c1ccc(S(=O)(=O)N2CCN(c3ccccc3S(=O)(=O)C(F)(F)F)CC2)cc1.
What is the InChIKey of 1-[4-[4-[2-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]sulfonylphenyl]ethanone?
The InChIKey is JRDXNCZKBQKVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O5S2/c1-14(25)15-6-8-16(9-7-15)31(28,29)24-12-10-23(11-13-24)17-4-2-3-5-18(17)30(26,27)19(20,21)22/h2-9H,10-13H2,1H3.
What are the key properties of 1-[4-[4-[2-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]sulfonylphenyl]ethanone?
1-[4-[4-[2-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]sulfonylphenyl]ethanone has a molecular weight of 476.50 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]sulfonylphenyl]ethanone is sourced from PubChem (CID 55636005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).