quinolin-5-yl-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone;hydrochloride

C21H19ClF3N3O3S — CID 89439611

IUPACquinolin-5-yl-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone;hydrochloride
SMILESCl.O=C(c1cccc2ncccc12)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H18F3N3O3S.ClH/c22-21(23,24)15-6-8-16(9-7-15)31(29,30)27-13-11-26(12-14-27)20(28)18-3-1-5-19-17(18)4-2-10-25-19;/h1-10H,11-14H2;1H
InChIKeyZZBHCEFTLFNJED-UHFFFAOYSA-N
MW485.92 g/mol
LogP3.82
Rot. Bonds3

About quinolin-5-yl-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone;hydrochloride

quinolin-5-yl-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone;hydrochloride (PubChem CID 89439611) has the molecular formula C21H19ClF3N3O3S and a molecular weight of 485.92 g/mol. Its IUPAC name is quinolin-5-yl-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Namequinolin-5-yl-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone;hydrochloride
PubChem CID89439611
Molecular FormulaC21H19ClF3N3O3S
Molecular Weight485.92 g/mol
Exact Mass485.08
IUPAC Namequinolin-5-yl-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone;hydrochloride
SMILESCl.O=C(c1cccc2ncccc12)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H18F3N3O3S.ClH/c22-21(23,24)15-6-8-16(9-7-15)31(29,30)27-13-11-26(12-14-27)20(28)18-3-1-5-19-17(18)4-2-10-25-19;/h1-10H,11-14H2;1H
InChIKeyZZBHCEFTLFNJED-UHFFFAOYSA-N
XLogP3.82
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.92
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of quinolin-5-yl-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone;hydrochloride?
The IUPAC name of quinolin-5-yl-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone;hydrochloride (CID 89439611) is quinolin-5-yl-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone;hydrochloride.
What is the SMILES notation for quinolin-5-yl-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone;hydrochloride?
The canonical SMILES for quinolin-5-yl-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone;hydrochloride is Cl.O=C(c1cccc2ncccc12)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of quinolin-5-yl-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone;hydrochloride?
The InChIKey is ZZBHCEFTLFNJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O3S.ClH/c22-21(23,24)15-6-8-16(9-7-15)31(29,30)27-13-11-26(12-14-27)20(28)18-3-1-5-19-17(18)4-2-10-25-19;/h1-10H,11-14H2;1H.
What are the key properties of quinolin-5-yl-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone;hydrochloride?
quinolin-5-yl-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone;hydrochloride has a molecular weight of 485.92 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for quinolin-5-yl-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 89439611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).