5-nitro-6-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]quinoline

C20H17F3N4O5S — CID 55832458

IUPAC5-nitro-6-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]quinoline
SMILESO=[N+]([O-])c1c(N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)ccc2ncccc12
InChIInChI=1S/C20H17F3N4O5S/c21-20(22,23)32-14-3-5-15(6-4-14)33(30,31)26-12-10-25(11-13-26)18-8-7-17-16(2-1-9-24-17)19(18)27(28)29/h1-9H,10-13H2
InChIKeyQFJXMXUECOQPHQ-UHFFFAOYSA-N
MW482.44 g/mol
LogP3.55
Rot. Bonds5

About 5-nitro-6-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]quinoline

5-nitro-6-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]quinoline (PubChem CID 55832458) has the molecular formula C20H17F3N4O5S and a molecular weight of 482.44 g/mol. Its IUPAC name is 5-nitro-6-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]quinoline.

Molecular Properties

Compound Name5-nitro-6-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]quinoline
PubChem CID55832458
Molecular FormulaC20H17F3N4O5S
Molecular Weight482.44 g/mol
Exact Mass482.09
IUPAC Name5-nitro-6-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]quinoline
SMILESO=[N+]([O-])c1c(N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)ccc2ncccc12
InChIInChI=1S/C20H17F3N4O5S/c21-20(22,23)32-14-3-5-15(6-4-14)33(30,31)26-12-10-25(11-13-26)18-8-7-17-16(2-1-9-24-17)19(18)27(28)29/h1-9H,10-13H2
InChIKeyQFJXMXUECOQPHQ-UHFFFAOYSA-N
XLogP3.55
TPSA105.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.44
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 5-nitro-6-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]quinoline?
The IUPAC name of 5-nitro-6-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]quinoline (CID 55832458) is 5-nitro-6-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]quinoline.
What is the SMILES notation for 5-nitro-6-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]quinoline?
The canonical SMILES for 5-nitro-6-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]quinoline is O=[N+]([O-])c1c(N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)ccc2ncccc12.
What is the InChIKey of 5-nitro-6-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]quinoline?
The InChIKey is QFJXMXUECOQPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O5S/c21-20(22,23)32-14-3-5-15(6-4-14)33(30,31)26-12-10-25(11-13-26)18-8-7-17-16(2-1-9-24-17)19(18)27(28)29/h1-9H,10-13H2.
What are the key properties of 5-nitro-6-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]quinoline?
5-nitro-6-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]quinoline has a molecular weight of 482.44 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-6-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]quinoline is sourced from PubChem (CID 55832458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).