[4-(1,1-dihydroxythiolan-3-yl)sulfonylpiperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone

C24H25F3N4O6S2 — CID 118273472

About [4-(1,1-dihydroxythiolan-3-yl)sulfonylpiperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone

[4-(1,1-dihydroxythiolan-3-yl)sulfonylpiperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone (PubChem CID 118273472) has the molecular formula C24H25F3N4O6S2 and a molecular weight of 586.61 g/mol. Its IUPAC name is [4-(1,1-dihydroxythiolan-3-yl)sulfonylpiperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone.

Molecular Properties

• Compound Name: [4-(1,1-dihydroxythiolan-3-yl)sulfonylpiperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone
• PubChem CID: 118273472
• Molecular Formula: C24H25F3N4O6S2
• Molecular Weight: 586.61 g/mol
• Exact Mass: 586.12
• IUPAC Name: [4-(1,1-dihydroxythiolan-3-yl)sulfonylpiperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone
• SMILES: O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCN(S(=O)(=O)C2CCS(O)(O)C2)CC1
• InChI: InChI=1S/C24H25F3N4O6S2/c25-24(26,27)17-2-6-22(28-14-17)37-18-3-5-20-16(13-18)1-4-21(29-20)23(32)30-8-10-31(11-9-30)39(35,36)19-7-12-38(33,34)15-19/h1-6,13-14,19,33-34H,7-12,15H2
• InChIKey: DSALJKPAPNURJG-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 133.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.61
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-(1,1-dihydroxythiolan-3-yl)sulfonylpiperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone?

The IUPAC name of [4-(1,1-dihydroxythiolan-3-yl)sulfonylpiperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone (CID 118273472) is [4-(1,1-dihydroxythiolan-3-yl)sulfonylpiperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone.

What is the SMILES notation for [4-(1,1-dihydroxythiolan-3-yl)sulfonylpiperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone?

The canonical SMILES for [4-(1,1-dihydroxythiolan-3-yl)sulfonylpiperazin-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)C2CCS(O)(O)C2)CC1.

What is the InChIKey of [4-(1,1-dihydroxythiolan-3-yl)sulfonylpiperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone?

The InChIKey is DSALJKPAPNURJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O6S2/c25-24(26,27)17-2-6-22(28-14-17)37-18-3-5-20-16(13-18)1-4-21(29-20)23(32)30-8-10-31(11-9-30)39(35,36)19-7-12-38(33,34)15-19/h1-6,13-14,19,33-34H,7-12,15H2.

What are the key properties of [4-(1,1-dihydroxythiolan-3-yl)sulfonylpiperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone?

[4-(1,1-dihydroxythiolan-3-yl)sulfonylpiperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone has a molecular weight of 586.61 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(1,1-dihydroxythiolan-3-yl)sulfonylpiperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone is sourced from PubChem (CID 118273472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).