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

C19H19F3N2O5S2 — CID 4845178

IUPAC1-[4-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C19H19F3N2O5S2/c1-14(25)15-6-8-16(9-7-15)30(26,27)23-10-12-24(13-11-23)31(28,29)18-5-3-2-4-17(18)19(20,21)22/h2-9H,10-13H2,1H3
InChIKeyQECMCFJBDLLIAP-UHFFFAOYSA-N
MW476.50 g/mol
LogP2.60
Rot. Bonds5

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

1-[4-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]sulfonylphenyl]ethanone (PubChem CID 4845178) has the molecular formula C19H19F3N2O5S2 and a molecular weight of 476.50 g/mol. Its IUPAC name is 1-[4-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]sulfonylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]sulfonylphenyl]ethanone
PubChem CID4845178
Molecular FormulaC19H19F3N2O5S2
Molecular Weight476.50 g/mol
Exact Mass476.07
IUPAC Name1-[4-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C19H19F3N2O5S2/c1-14(25)15-6-8-16(9-7-15)30(26,27)23-10-12-24(13-11-23)31(28,29)18-5-3-2-4-17(18)19(20,21)22/h2-9H,10-13H2,1H3
InChIKeyQECMCFJBDLLIAP-UHFFFAOYSA-N
XLogP2.60
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]sulfonylphenyl]ethanone?
The IUPAC name of 1-[4-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]sulfonylphenyl]ethanone (CID 4845178) is 1-[4-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]sulfonylphenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]sulfonylphenyl]ethanone?
The canonical SMILES for 1-[4-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]sulfonylphenyl]ethanone is CC(=O)c1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)cc1.
What is the InChIKey of 1-[4-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]sulfonylphenyl]ethanone?
The InChIKey is QECMCFJBDLLIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O5S2/c1-14(25)15-6-8-16(9-7-15)30(26,27)23-10-12-24(13-11-23)31(28,29)18-5-3-2-4-17(18)19(20,21)22/h2-9H,10-13H2,1H3.
What are the key properties of 1-[4-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]sulfonylphenyl]ethanone?
1-[4-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]sulfonylphenyl]ethanone has a molecular weight of 476.50 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]sulfonylphenyl]ethanone is sourced from PubChem (CID 4845178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).