N-[2-fluoro-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

C28H24F4N4O3S — CID 59635310

About N-[2-fluoro-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

N-[2-fluoro-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 59635310) has the molecular formula C28H24F4N4O3S and a molecular weight of 572.58 g/mol. Its IUPAC name is N-[2-fluoro-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

• Compound Name: N-[2-fluoro-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
• PubChem CID: 59635310
• Molecular Formula: C28H24F4N4O3S
• Molecular Weight: 572.58 g/mol
• Exact Mass: 572.15
• IUPAC Name: N-[2-fluoro-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
• SMILES: O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)c(F)c1)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
• InChI: InChI=1S/C28H24F4N4O3S/c29-23-17-21(8-11-24(23)34-40(38,39)25-5-1-3-20-4-2-12-33-26(20)25)27(37)36-15-13-35(14-16-36)18-19-6-9-22(10-7-19)28(30,31)32/h1-12,17,34H,13-16,18H2
• InChIKey: JQVUJJUEBHHILT-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.58
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?

The IUPAC name of N-[2-fluoro-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 59635310) is N-[2-fluoro-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

What is the SMILES notation for N-[2-fluoro-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?

The canonical SMILES for N-[2-fluoro-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)c(F)c1)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1.

What is the InChIKey of N-[2-fluoro-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?

The InChIKey is JQVUJJUEBHHILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F4N4O3S/c29-23-17-21(8-11-24(23)34-40(38,39)25-5-1-3-20-4-2-12-33-26(20)25)27(37)36-15-13-35(14-16-36)18-19-6-9-22(10-7-19)28(30,31)32/h1-12,17,34H,13-16,18H2.

What are the key properties of N-[2-fluoro-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?

N-[2-fluoro-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 572.58 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-fluoro-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 59635310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).