5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylisoindole-1,3-dione

C19H16F3N3O4S — CID 56561984

IUPAC5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylisoindole-1,3-dione
SMILESO=C1NC(=O)c2cc(S(=O)(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21
InChIInChI=1S/C19H16F3N3O4S/c20-19(21,22)12-2-1-3-13(10-12)24-6-8-25(9-7-24)30(28,29)14-4-5-15-16(11-14)18(27)23-17(15)26/h1-5,10-11H,6-9H2,(H,23,26,27)
InChIKeyRFGXCDRKTIBLNV-UHFFFAOYSA-N
MW439.42 g/mol
LogP2.10
Rot. Bonds3

About 5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylisoindole-1,3-dione

5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylisoindole-1,3-dione (PubChem CID 56561984) has the molecular formula C19H16F3N3O4S and a molecular weight of 439.42 g/mol. Its IUPAC name is 5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylisoindole-1,3-dione.

Molecular Properties

Compound Name5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylisoindole-1,3-dione
PubChem CID56561984
Molecular FormulaC19H16F3N3O4S
Molecular Weight439.42 g/mol
Exact Mass439.08
IUPAC Name5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylisoindole-1,3-dione
SMILESO=C1NC(=O)c2cc(S(=O)(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21
InChIInChI=1S/C19H16F3N3O4S/c20-19(21,22)12-2-1-3-13(10-12)24-6-8-25(9-7-24)30(28,29)14-4-5-15-16(11-14)18(27)23-17(15)26/h1-5,10-11H,6-9H2,(H,23,26,27)
InChIKeyRFGXCDRKTIBLNV-UHFFFAOYSA-N
XLogP2.10
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-[3-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 32937290
1-(4-fluoro-3-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 100695438
1-(4-phenoxyphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 43909753
1-(2,4,5-trichlorophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 3286417
5-methyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
CID 53092063
2,4-dichloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenol
CID 3810711
N-[1-(1,3-dioxoisoindol-5-yl)sulfonylpiperidin-4-yl]-N-methylmethanesulfonamide
CID 56586881
5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,3-diazinane-2,4-dione
CID 73330086
1-(3-chlorophenyl)-4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 2462968
2-phenyl-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]benzamide
CID 172720889
1-(2,6-dimethylphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 3701613
1-[2-methyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
CID 22550697

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylisoindole-1,3-dione?
The IUPAC name of 5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylisoindole-1,3-dione (CID 56561984) is 5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylisoindole-1,3-dione.
What is the SMILES notation for 5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylisoindole-1,3-dione?
The canonical SMILES for 5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylisoindole-1,3-dione is O=C1NC(=O)c2cc(S(=O)(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21.
What is the InChIKey of 5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylisoindole-1,3-dione?
The InChIKey is RFGXCDRKTIBLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O4S/c20-19(21,22)12-2-1-3-13(10-12)24-6-8-25(9-7-24)30(28,29)14-4-5-15-16(11-14)18(27)23-17(15)26/h1-5,10-11H,6-9H2,(H,23,26,27).
What are the key properties of 5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylisoindole-1,3-dione?
5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylisoindole-1,3-dione has a molecular weight of 439.42 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylisoindole-1,3-dione is sourced from PubChem (CID 56561984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).