1-(4-fluoro-2-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine

C17H15F4N3O4S — CID 26451318

IUPAC1-(4-fluoro-2-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
SMILESO=[N+]([O-])c1cc(F)ccc1N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H15F4N3O4S/c18-13-4-5-15(16(11-13)24(25)26)22-6-8-23(9-7-22)29(27,28)14-3-1-2-12(10-14)17(19,20)21/h1-5,10-11H,6-9H2
InChIKeyKGGRQOSDXQKLQC-UHFFFAOYSA-N
MW433.38 g/mol
LogP3.26
Rot. Bonds4

About 1-(4-fluoro-2-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine

1-(4-fluoro-2-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine (PubChem CID 26451318) has the molecular formula C17H15F4N3O4S and a molecular weight of 433.38 g/mol. Its IUPAC name is 1-(4-fluoro-2-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine.

Molecular Properties

Compound Name1-(4-fluoro-2-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
PubChem CID26451318
Molecular FormulaC17H15F4N3O4S
Molecular Weight433.38 g/mol
Exact Mass433.07
IUPAC Name1-(4-fluoro-2-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
SMILESO=[N+]([O-])c1cc(F)ccc1N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H15F4N3O4S/c18-13-4-5-15(16(11-13)24(25)26)22-6-8-23(9-7-22)29(27,28)14-3-1-2-12(10-14)17(19,20)21/h1-5,10-11H,6-9H2
InChIKeyKGGRQOSDXQKLQC-UHFFFAOYSA-N
XLogP3.26
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.38
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluoro-2-nitrophenyl)-4-(3-nitrophenyl)sulfonylpiperazine
CID 26451032
1-(benzenesulfonyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
CID 2890367
1-(3,4-dichlorophenyl)sulfonyl-4-(4-fluoro-2-nitrophenyl)piperazine
CID 26451257
1-(2,5-difluorophenyl)sulfonyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
CID 27817251
1-(3-fluorophenyl)sulfonyl-4-[4-nitro-2-(trifluoromethyl)phenyl]piperazine
CID 55986853
1-(4-fluoro-2-nitrophenyl)-4-(2-fluorophenyl)sulfonylpiperazine
CID 9111606
3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-N-prop-2-enylbenzamide
CID 55907476
1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(2,3,4-trifluorophenyl)sulfonylpiperazine
CID 26452971
3-nitro-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzenesulfonamide
CID 4841617
1-(2,4-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 3807892
1-(2,5-dimethylphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 5006087
1-(4-fluorophenyl)sulfonyl-4-(4-methoxy-2-nitrophenyl)piperazine
CID 2981141

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine?
The IUPAC name of 1-(4-fluoro-2-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine (CID 26451318) is 1-(4-fluoro-2-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine.
What is the SMILES notation for 1-(4-fluoro-2-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine?
The canonical SMILES for 1-(4-fluoro-2-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine is O=[N+]([O-])c1cc(F)ccc1N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-(4-fluoro-2-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine?
The InChIKey is KGGRQOSDXQKLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F4N3O4S/c18-13-4-5-15(16(11-13)24(25)26)22-6-8-23(9-7-22)29(27,28)14-3-1-2-12(10-14)17(19,20)21/h1-5,10-11H,6-9H2.
What are the key properties of 1-(4-fluoro-2-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine?
1-(4-fluoro-2-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine has a molecular weight of 433.38 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine is sourced from PubChem (CID 26451318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).