5-chloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-2,1,3-benzothiadiazole-4,7-dione

C17H12ClF3N4O2S — CID 14350497

IUPAC5-chloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-2,1,3-benzothiadiazole-4,7-dione
SMILESO=C1C(Cl)=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)c2nsnc21
InChIInChI=1S/C17H12ClF3N4O2S/c18-11-14(16(27)13-12(15(11)26)22-28-23-13)25-6-4-24(5-7-25)10-3-1-2-9(8-10)17(19,20)21/h1-3,8H,4-7H2
InChIKeyCWRJRFIBRUEMNS-UHFFFAOYSA-N
MW428.82 g/mol
LogP3.21
Rot. Bonds2

About 5-chloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-2,1,3-benzothiadiazole-4,7-dione

5-chloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-2,1,3-benzothiadiazole-4,7-dione (PubChem CID 14350497) has the molecular formula C17H12ClF3N4O2S and a molecular weight of 428.82 g/mol. Its IUPAC name is 5-chloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-2,1,3-benzothiadiazole-4,7-dione.

Molecular Properties

Compound Name5-chloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-2,1,3-benzothiadiazole-4,7-dione
PubChem CID14350497
Molecular FormulaC17H12ClF3N4O2S
Molecular Weight428.82 g/mol
Exact Mass428.03
IUPAC Name5-chloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-2,1,3-benzothiadiazole-4,7-dione
SMILESO=C1C(Cl)=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)c2nsnc21
InChIInChI=1S/C17H12ClF3N4O2S/c18-11-14(16(27)13-12(15(11)26)22-28-23-13)25-6-4-24(5-7-25)10-3-1-2-9(8-10)17(19,20)21/h1-3,8H,4-7H2
InChIKeyCWRJRFIBRUEMNS-UHFFFAOYSA-N
XLogP3.21
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.82
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Related Compounds

1-(2,4,5-trichlorophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 3286417
3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]naphthalene-1,2,4-trione
CID 54007801
1-[3-(trifluoromethyl)phenyl]piperidine;hydrobromide
CID 171925021
2,4-dichloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenol
CID 3810711
2-phenyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]indene-1,3-dione
CID 15990234
1-(4-bromophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 169336754
(3R)-1-(3,4-dichlorophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 1014242
1-[3-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 32937290
formaldehyde;1-[3-(trifluoromethyl)phenyl]piperazine
CID 159253416
4,5-dichloro-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyridazin-3-one
CID 46807427
1-pyridin-2-yl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 110452554
2-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]isoindole-1,3-dione
CID 8547900

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-2,1,3-benzothiadiazole-4,7-dione?
The IUPAC name of 5-chloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-2,1,3-benzothiadiazole-4,7-dione (CID 14350497) is 5-chloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-2,1,3-benzothiadiazole-4,7-dione.
What is the SMILES notation for 5-chloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-2,1,3-benzothiadiazole-4,7-dione?
The canonical SMILES for 5-chloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-2,1,3-benzothiadiazole-4,7-dione is O=C1C(Cl)=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)c2nsnc21.
What is the InChIKey of 5-chloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-2,1,3-benzothiadiazole-4,7-dione?
The InChIKey is CWRJRFIBRUEMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N4O2S/c18-11-14(16(27)13-12(15(11)26)22-28-23-13)25-6-4-24(5-7-25)10-3-1-2-9(8-10)17(19,20)21/h1-3,8H,4-7H2.
What are the key properties of 5-chloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-2,1,3-benzothiadiazole-4,7-dione?
5-chloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-2,1,3-benzothiadiazole-4,7-dione has a molecular weight of 428.82 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-2,1,3-benzothiadiazole-4,7-dione is sourced from PubChem (CID 14350497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).