quinolin-7-yl-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone;hydrochloride

C21H19ClF3N3O3S — CID 89439012

IUPACquinolin-7-yl-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone;hydrochloride
SMILESCl.O=C(c1ccc2cccnc2c1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H18F3N3O3S.ClH/c22-21(23,24)17-5-7-18(8-6-17)31(29,30)27-12-10-26(11-13-27)20(28)16-4-3-15-2-1-9-25-19(15)14-16;/h1-9,14H,10-13H2;1H
InChIKeyRYKGMFFUEGRYPB-UHFFFAOYSA-N
MW485.92 g/mol
LogP3.82
Rot. Bonds3

About quinolin-7-yl-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone;hydrochloride

quinolin-7-yl-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone;hydrochloride (PubChem CID 89439012) has the molecular formula C21H19ClF3N3O3S and a molecular weight of 485.92 g/mol. Its IUPAC name is quinolin-7-yl-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Namequinolin-7-yl-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone;hydrochloride
PubChem CID89439012
Molecular FormulaC21H19ClF3N3O3S
Molecular Weight485.92 g/mol
Exact Mass485.08
IUPAC Namequinolin-7-yl-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone;hydrochloride
SMILESCl.O=C(c1ccc2cccnc2c1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H18F3N3O3S.ClH/c22-21(23,24)17-5-7-18(8-6-17)31(29,30)27-12-10-26(11-13-27)20(28)16-4-3-15-2-1-9-25-19(15)14-16;/h1-9,14H,10-13H2;1H
InChIKeyRYKGMFFUEGRYPB-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-7-yl-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone;hydrochloride?
The IUPAC name of quinolin-7-yl-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone;hydrochloride (CID 89439012) is quinolin-7-yl-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone;hydrochloride.
What is the SMILES notation for quinolin-7-yl-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone;hydrochloride?
The canonical SMILES for quinolin-7-yl-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone;hydrochloride is Cl.O=C(c1ccc2cccnc2c1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of quinolin-7-yl-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone;hydrochloride?
The InChIKey is RYKGMFFUEGRYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O3S.ClH/c22-21(23,24)17-5-7-18(8-6-17)31(29,30)27-12-10-26(11-13-27)20(28)16-4-3-15-2-1-9-25-19(15)14-16;/h1-9,14H,10-13H2;1H.
What are the key properties of quinolin-7-yl-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone;hydrochloride?
quinolin-7-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-7-yl-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 89439012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).