1-(2,4,5-trichlorophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine

C17H14Cl3F3N2O2S — CID 3286417

IUPAC1-(2,4,5-trichlorophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine
SMILESO=S(=O)(c1cc(Cl)c(Cl)cc1Cl)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H14Cl3F3N2O2S/c18-13-9-15(20)16(10-14(13)19)28(26,27)25-6-4-24(5-7-25)12-3-1-2-11(8-12)17(21,22)23/h1-3,8-10H,4-7H2
InChIKeyYKFFMVOLEDVLFX-UHFFFAOYSA-N
MW473.73 g/mol
LogP5.18
Rot. Bonds3

About 1-(2,4,5-trichlorophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine

1-(2,4,5-trichlorophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine (PubChem CID 3286417) has the molecular formula C17H14Cl3F3N2O2S and a molecular weight of 473.73 g/mol. Its IUPAC name is 1-(2,4,5-trichlorophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine.

Molecular Properties

Compound Name1-(2,4,5-trichlorophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine
PubChem CID3286417
Molecular FormulaC17H14Cl3F3N2O2S
Molecular Weight473.73 g/mol
Exact Mass471.98
IUPAC Name1-(2,4,5-trichlorophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine
SMILESO=S(=O)(c1cc(Cl)c(Cl)cc1Cl)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H14Cl3F3N2O2S/c18-13-9-15(20)16(10-14(13)19)28(26,27)25-6-4-24(5-7-25)12-3-1-2-11(8-12)17(21,22)23/h1-3,8-10H,4-7H2
InChIKeyYKFFMVOLEDVLFX-UHFFFAOYSA-N
XLogP5.18
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.73
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-chlorophenyl)-4-(2,4,5-trichlorophenyl)sulfonylpiperazine
CID 17372732
2,4-dichloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenol
CID 3810711
1-[3-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 32937290
5-methyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
CID 53092063
5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylisoindole-1,3-dione
CID 56561984
1-[(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)sulfonyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 100772328
1-(4-phenoxyphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 43909753
1-(4-fluoro-3-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 100695438
1-(4-methoxy-2-nitrophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 31066314
1-[3-(trifluoromethyl)phenyl]-4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazine
CID 19682890
1-(3-chlorophenyl)-4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 2462968
N-(2,4,5-trichlorophenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 22199205

Frequently Asked Questions

What is the IUPAC name of 1-(2,4,5-trichlorophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine?
The IUPAC name of 1-(2,4,5-trichlorophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine (CID 3286417) is 1-(2,4,5-trichlorophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine.
What is the SMILES notation for 1-(2,4,5-trichlorophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine?
The canonical SMILES for 1-(2,4,5-trichlorophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine is O=S(=O)(c1cc(Cl)c(Cl)cc1Cl)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-(2,4,5-trichlorophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine?
The InChIKey is YKFFMVOLEDVLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl3F3N2O2S/c18-13-9-15(20)16(10-14(13)19)28(26,27)25-6-4-24(5-7-25)12-3-1-2-11(8-12)17(21,22)23/h1-3,8-10H,4-7H2.
What are the key properties of 1-(2,4,5-trichlorophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine?
1-(2,4,5-trichlorophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine has a molecular weight of 473.73 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4,5-trichlorophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine is sourced from PubChem (CID 3286417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).