1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone

C19H19F3N2O3S2 — CID 2591961

IUPAC1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone
SMILESO=C(CSc1cccc(C(F)(F)F)c1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C19H19F3N2O3S2/c20-19(21,22)15-5-4-6-16(13-15)28-14-18(25)23-9-11-24(12-10-23)29(26,27)17-7-2-1-3-8-17/h1-8,13H,9-12,14H2
InChIKeyPIGQECVWFOHDKL-UHFFFAOYSA-N
MW444.50 g/mol
LogP3.33
Rot. Bonds5

About 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone

1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone (PubChem CID 2591961) has the molecular formula C19H19F3N2O3S2 and a molecular weight of 444.50 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone
PubChem CID2591961
Molecular FormulaC19H19F3N2O3S2
Molecular Weight444.50 g/mol
Exact Mass444.08
IUPAC Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone
SMILESO=C(CSc1cccc(C(F)(F)F)c1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C19H19F3N2O3S2/c20-19(21,22)15-5-4-6-16(13-15)28-14-18(25)23-9-11-24(12-10-23)29(26,27)17-7-2-1-3-8-17/h1-8,13H,9-12,14H2
InChIKeyPIGQECVWFOHDKL-UHFFFAOYSA-N
XLogP3.33
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone?
The IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone (CID 2591961) is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone.
What is the SMILES notation for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone?
The canonical SMILES for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone is O=C(CSc1cccc(C(F)(F)F)c1)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone?
The InChIKey is PIGQECVWFOHDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O3S2/c20-19(21,22)15-5-4-6-16(13-15)28-14-18(25)23-9-11-24(12-10-23)29(26,27)17-7-2-1-3-8-17/h1-8,13H,9-12,14H2.
What are the key properties of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone?
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone has a molecular weight of 444.50 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone is sourced from PubChem (CID 2591961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).