(1,1-dioxothian-4-yl)-[2-phenyl-4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C23H25F3N2O3S — CID 118013372

IUPAC(1,1-dioxothian-4-yl)-[2-phenyl-4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1CCN(c2cccc(C(F)(F)F)c2)CC1c1ccccc1
InChIInChI=1S/C23H25F3N2O3S/c24-23(25,26)19-7-4-8-20(15-19)27-11-12-28(21(16-27)17-5-2-1-3-6-17)22(29)18-9-13-32(30,31)14-10-18/h1-8,15,18,21H,9-14,16H2
InChIKeyVQOGVEZOIGABEJ-UHFFFAOYSA-N
MW466.53 g/mol
LogP3.92
Rot. Bonds3

About (1,1-dioxothian-4-yl)-[2-phenyl-4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

(1,1-dioxothian-4-yl)-[2-phenyl-4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 118013372) has the molecular formula C23H25F3N2O3S and a molecular weight of 466.53 g/mol. Its IUPAC name is (1,1-dioxothian-4-yl)-[2-phenyl-4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(1,1-dioxothian-4-yl)-[2-phenyl-4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID118013372
Molecular FormulaC23H25F3N2O3S
Molecular Weight466.53 g/mol
Exact Mass466.15
IUPAC Name(1,1-dioxothian-4-yl)-[2-phenyl-4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1CCN(c2cccc(C(F)(F)F)c2)CC1c1ccccc1
InChIInChI=1S/C23H25F3N2O3S/c24-23(25,26)19-7-4-8-20(15-19)27-11-12-28(21(16-27)17-5-2-1-3-6-17)22(29)18-9-13-32(30,31)14-10-18/h1-8,15,18,21H,9-14,16H2
InChIKeyVQOGVEZOIGABEJ-UHFFFAOYSA-N
XLogP3.92
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1,1-dioxothian-4-yl)-[2-phenyl-4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

Gne-3500
CID 122379290
2-(Benzylthio)-1-(4-phenylpiperazin-1-yl)ethanone
CID 882075
N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-cyclobutyl-1-(2-fluorophenyl)methanesulfonamide
CID 71612420
N-(4-(4-acetylpiperazin-1-yl)benzyl)-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide
CID 86690646
N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-cyclobutyl-1-(3-fluorophenyl)methanesulfonamide
CID 89659214
N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-1-phenyl-N-propan-2-ylmethanesulfonamide
CID 89659415
N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-cyclobutyl-1-(4-fluorophenyl)methanesulfonamide
CID 89701097
CID 118079501
CID 118079501
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4R)-1-(1,1-dioxothian-4-yl)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea
CID 73265452
(1,1-Dioxothian-4-yl)-[2-phenyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 118013352
2-(Benzylsulfanyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 807803
N-(1,1-dioxido-2,3-dihydrothien-3-yl)-N-(4-fluorophenyl)-2-phenylacetamide
CID 3235691

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothian-4-yl)-[2-phenyl-4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of (1,1-dioxothian-4-yl)-[2-phenyl-4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 118013372) is (1,1-dioxothian-4-yl)-[2-phenyl-4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for (1,1-dioxothian-4-yl)-[2-phenyl-4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for (1,1-dioxothian-4-yl)-[2-phenyl-4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is O=C(C1CCS(=O)(=O)CC1)N1CCN(c2cccc(C(F)(F)F)c2)CC1c1ccccc1.
What is the InChIKey of (1,1-dioxothian-4-yl)-[2-phenyl-4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is VQOGVEZOIGABEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O3S/c24-23(25,26)19-7-4-8-20(15-19)27-11-12-28(21(16-27)17-5-2-1-3-6-17)22(29)18-9-13-32(30,31)14-10-18/h1-8,15,18,21H,9-14,16H2.
What are the key properties of (1,1-dioxothian-4-yl)-[2-phenyl-4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
(1,1-dioxothian-4-yl)-[2-phenyl-4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 466.53 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothian-4-yl)-[2-phenyl-4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 118013372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).