1-[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]sulfonylpiperidine

C18H17F3N2O5S — CID 99771193

IUPAC1-[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]sulfonylpiperidine
SMILESO=[N+]([O-])c1ccc(Oc2ccc(S(=O)(=O)N3CCCCC3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C18H17F3N2O5S/c19-18(20,21)16-12-13(23(24)25)4-9-17(16)28-14-5-7-15(8-6-14)29(26,27)22-10-2-1-3-11-22/h4-9,12H,1-3,10-11H2
InChIKeyVAMNWUFDCBOFNZ-UHFFFAOYSA-N
MW430.40 g/mol
LogP4.58
Rot. Bonds5

About 1-[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]sulfonylpiperidine

1-[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]sulfonylpiperidine (PubChem CID 99771193) has the molecular formula C18H17F3N2O5S and a molecular weight of 430.40 g/mol. Its IUPAC name is 1-[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]sulfonylpiperidine.

Molecular Properties

Compound Name1-[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]sulfonylpiperidine
PubChem CID99771193
Molecular FormulaC18H17F3N2O5S
Molecular Weight430.40 g/mol
Exact Mass430.08
IUPAC Name1-[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]sulfonylpiperidine
SMILESO=[N+]([O-])c1ccc(Oc2ccc(S(=O)(=O)N3CCCCC3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C18H17F3N2O5S/c19-18(20,21)16-12-13(23(24)25)4-9-17(16)28-14-5-7-15(8-6-14)29(26,27)22-10-2-1-3-11-22/h4-9,12H,1-3,10-11H2
InChIKeyVAMNWUFDCBOFNZ-UHFFFAOYSA-N
XLogP4.58
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.40
LogP ≤ 54.58
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

4-[4-nitro-2-(trifluoromethyl)phenoxy]phenol
CID 13208372
1-[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylpyrrolidine
CID 2798215
1-methyl-4-[4-(4-nitrophenoxy)phenyl]sulfonylpiperazine
CID 1107115
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(5-nitro-2-phenoxyphenyl)methanone
CID 55755521
1-[3-nitro-4-(4-propan-2-ylphenoxy)phenyl]sulfonylpyrrolidine
CID 9196126
1-[3-nitro-4-(3-phenoxyphenoxy)phenyl]sulfonylpiperidine
CID 3655786
1-[4-(3,5-dimethylphenoxy)-3-nitrophenyl]sulfonylpiperidine
CID 3652947
1-(4-phenoxyphenyl)sulfonylpiperidine
CID 779936
1-[3-nitro-4-(4-propoxyphenoxy)phenyl]sulfonylpyrrolidine
CID 9111025
3-chloro-N-(2,5-dichlorophenyl)-4-[4-nitro-2-(trifluoromethyl)phenoxy]benzenesulfonamide
CID 59982439
3-[4-nitro-2-(trifluoromethyl)phenoxy]benzoate
CID 6923587
N-[4-(4-nitrophenoxy)-3-(trifluoromethyl)phenyl]carbamate
CID 69143330

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]sulfonylpiperidine?
The IUPAC name of 1-[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]sulfonylpiperidine (CID 99771193) is 1-[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]sulfonylpiperidine.
What is the SMILES notation for 1-[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]sulfonylpiperidine?
The canonical SMILES for 1-[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]sulfonylpiperidine is O=[N+]([O-])c1ccc(Oc2ccc(S(=O)(=O)N3CCCCC3)cc2)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]sulfonylpiperidine?
The InChIKey is VAMNWUFDCBOFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O5S/c19-18(20,21)16-12-13(23(24)25)4-9-17(16)28-14-5-7-15(8-6-14)29(26,27)22-10-2-1-3-11-22/h4-9,12H,1-3,10-11H2.
What are the key properties of 1-[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]sulfonylpiperidine?
1-[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]sulfonylpiperidine has a molecular weight of 430.40 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]sulfonylpiperidine is sourced from PubChem (CID 99771193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).