[4-(benzenesulfonyl)piperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone

C26H21F3N4O4S — CID 118273460

IUPAC[4-(benzenesulfonyl)piperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone
SMILESO=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C26H21F3N4O4S/c27-26(28,29)19-7-11-24(30-17-19)37-20-8-10-22-18(16-20)6-9-23(31-22)25(34)32-12-14-33(15-13-32)38(35,36)21-4-2-1-3-5-21/h1-11,16-17H,12-15H2
InChIKeyXANIPAUMKLWRIB-UHFFFAOYSA-N
MW542.54 g/mol
LogP4.59
Rot. Bonds5

About [4-(benzenesulfonyl)piperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone

[4-(benzenesulfonyl)piperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone (PubChem CID 118273460) has the molecular formula C26H21F3N4O4S and a molecular weight of 542.54 g/mol. Its IUPAC name is [4-(benzenesulfonyl)piperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone.

Molecular Properties

Compound Name[4-(benzenesulfonyl)piperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone
PubChem CID118273460
Molecular FormulaC26H21F3N4O4S
Molecular Weight542.54 g/mol
Exact Mass542.12
IUPAC Name[4-(benzenesulfonyl)piperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone
SMILESO=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C26H21F3N4O4S/c27-26(28,29)19-7-11-24(30-17-19)37-20-8-10-22-18(16-20)6-9-23(31-22)25(34)32-12-14-33(15-13-32)38(35,36)21-4-2-1-3-5-21/h1-11,16-17H,12-15H2
InChIKeyXANIPAUMKLWRIB-UHFFFAOYSA-N
XLogP4.59
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.54
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)piperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone?
The IUPAC name of [4-(benzenesulfonyl)piperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone (CID 118273460) is [4-(benzenesulfonyl)piperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone.
What is the SMILES notation for [4-(benzenesulfonyl)piperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone?
The canonical SMILES for [4-(benzenesulfonyl)piperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone is O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of [4-(benzenesulfonyl)piperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone?
The InChIKey is XANIPAUMKLWRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N4O4S/c27-26(28,29)19-7-11-24(30-17-19)37-20-8-10-22-18(16-20)6-9-23(31-22)25(34)32-12-14-33(15-13-32)38(35,36)21-4-2-1-3-5-21/h1-11,16-17H,12-15H2.
What are the key properties of [4-(benzenesulfonyl)piperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone?
[4-(benzenesulfonyl)piperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone has a molecular weight of 542.54 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)piperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone is sourced from PubChem (CID 118273460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).