1-(3-fluorophenyl)sulfonyl-4-[4-nitro-2-(trifluoromethyl)phenyl]piperazine

C17H15F4N3O4S — CID 55986853

IUPAC1-(3-fluorophenyl)sulfonyl-4-[4-nitro-2-(trifluoromethyl)phenyl]piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C17H15F4N3O4S/c18-12-2-1-3-14(10-12)29(27,28)23-8-6-22(7-9-23)16-5-4-13(24(25)26)11-15(16)17(19,20)21/h1-5,10-11H,6-9H2
InChIKeyYTOVWNDHWXADLN-UHFFFAOYSA-N
MW433.38 g/mol
LogP3.26
Rot. Bonds4

About 1-(3-fluorophenyl)sulfonyl-4-[4-nitro-2-(trifluoromethyl)phenyl]piperazine

1-(3-fluorophenyl)sulfonyl-4-[4-nitro-2-(trifluoromethyl)phenyl]piperazine (PubChem CID 55986853) has the molecular formula C17H15F4N3O4S and a molecular weight of 433.38 g/mol. Its IUPAC name is 1-(3-fluorophenyl)sulfonyl-4-[4-nitro-2-(trifluoromethyl)phenyl]piperazine.

Molecular Properties

Compound Name1-(3-fluorophenyl)sulfonyl-4-[4-nitro-2-(trifluoromethyl)phenyl]piperazine
PubChem CID55986853
Molecular FormulaC17H15F4N3O4S
Molecular Weight433.38 g/mol
Exact Mass433.07
IUPAC Name1-(3-fluorophenyl)sulfonyl-4-[4-nitro-2-(trifluoromethyl)phenyl]piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C17H15F4N3O4S/c18-12-2-1-3-14(10-12)29(27,28)23-8-6-22(7-9-23)16-5-4-13(24(25)26)11-15(16)17(19,20)21/h1-5,10-11H,6-9H2
InChIKeyYTOVWNDHWXADLN-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': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-(4-fluoro-2-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 26451318
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-5-nitrobenzonitrile
CID 7922926
1-(4-nitrophenyl)-4-(3-nitrophenyl)sulfonylpiperazine
CID 19682752
2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-5-nitrobenzonitrile
CID 9111616
2-[4-(benzenesulfonyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 4314377
1-(2-chloro-4-nitrophenyl)-4-(3,4-dichlorophenyl)sulfonylpiperazine
CID 2931061
1-(2-chloro-4-fluorophenyl)sulfonyl-4-(2-fluoro-4-nitrophenyl)piperazine
CID 3482251
4-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]phenol
CID 52731616
1-(2-chloro-4-nitrophenyl)-4-(4-chlorophenyl)sulfonylpiperazine
CID 2855419
1-(benzenesulfonyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
CID 2890367
1-(3-fluorophenyl)sulfonyl-4-(2-methyl-3-nitrophenyl)sulfonylpiperazine
CID 35302084

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)sulfonyl-4-[4-nitro-2-(trifluoromethyl)phenyl]piperazine?
The IUPAC name of 1-(3-fluorophenyl)sulfonyl-4-[4-nitro-2-(trifluoromethyl)phenyl]piperazine (CID 55986853) is 1-(3-fluorophenyl)sulfonyl-4-[4-nitro-2-(trifluoromethyl)phenyl]piperazine.
What is the SMILES notation for 1-(3-fluorophenyl)sulfonyl-4-[4-nitro-2-(trifluoromethyl)phenyl]piperazine?
The canonical SMILES for 1-(3-fluorophenyl)sulfonyl-4-[4-nitro-2-(trifluoromethyl)phenyl]piperazine is O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c(C(F)(F)F)c1.
What is the InChIKey of 1-(3-fluorophenyl)sulfonyl-4-[4-nitro-2-(trifluoromethyl)phenyl]piperazine?
The InChIKey is YTOVWNDHWXADLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F4N3O4S/c18-12-2-1-3-14(10-12)29(27,28)23-8-6-22(7-9-23)16-5-4-13(24(25)26)11-15(16)17(19,20)21/h1-5,10-11H,6-9H2.
What are the key properties of 1-(3-fluorophenyl)sulfonyl-4-[4-nitro-2-(trifluoromethyl)phenyl]piperazine?
1-(3-fluorophenyl)sulfonyl-4-[4-nitro-2-(trifluoromethyl)phenyl]piperazine 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-(3-fluorophenyl)sulfonyl-4-[4-nitro-2-(trifluoromethyl)phenyl]piperazine is sourced from PubChem (CID 55986853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).