(2-chloroquinolin-4-yl)-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone

C21H17ClF3N3O3S — CID 24982870

IUPAC(2-chloroquinolin-4-yl)-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
SMILESO=C(c1cc(Cl)nc2ccccc12)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H17ClF3N3O3S/c22-19-13-17(16-6-1-2-7-18(16)26-19)20(29)27-8-10-28(11-9-27)32(30,31)15-5-3-4-14(12-15)21(23,24)25/h1-7,12-13H,8-11H2
InChIKeyYZKIPMZMXYDYKS-UHFFFAOYSA-N
MW483.90 g/mol
LogP4.05
Rot. Bonds3

About (2-chloroquinolin-4-yl)-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone

(2-chloroquinolin-4-yl)-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone (PubChem CID 24982870) has the molecular formula C21H17ClF3N3O3S and a molecular weight of 483.90 g/mol. Its IUPAC name is (2-chloroquinolin-4-yl)-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloroquinolin-4-yl)-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
PubChem CID24982870
Molecular FormulaC21H17ClF3N3O3S
Molecular Weight483.90 g/mol
Exact Mass483.06
IUPAC Name(2-chloroquinolin-4-yl)-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
SMILESO=C(c1cc(Cl)nc2ccccc12)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H17ClF3N3O3S/c22-19-13-17(16-6-1-2-7-18(16)26-19)20(29)27-8-10-28(11-9-27)32(30,31)15-5-3-4-14(12-15)21(23,24)25/h1-7,12-13H,8-11H2
InChIKeyYZKIPMZMXYDYKS-UHFFFAOYSA-N
XLogP4.05
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.90
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-chloroquinolin-4-yl)-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (2-chloroquinolin-4-yl)-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone (CID 24982870) is (2-chloroquinolin-4-yl)-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (2-chloroquinolin-4-yl)-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (2-chloroquinolin-4-yl)-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone is O=C(c1cc(Cl)nc2ccccc12)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of (2-chloroquinolin-4-yl)-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
The InChIKey is YZKIPMZMXYDYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N3O3S/c22-19-13-17(16-6-1-2-7-18(16)26-19)20(29)27-8-10-28(11-9-27)32(30,31)15-5-3-4-14(12-15)21(23,24)25/h1-7,12-13H,8-11H2.
What are the key properties of (2-chloroquinolin-4-yl)-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
(2-chloroquinolin-4-yl)-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone has a molecular weight of 483.90 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloroquinolin-4-yl)-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 24982870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).