N-[4-[4-[2-(2,3,6-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

C28H25F3N4O3S — CID 70980507

About N-[4-[4-[2-(2,3,6-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

N-[4-[4-[2-(2,3,6-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 70980507) has the molecular formula C28H25F3N4O3S and a molecular weight of 554.59 g/mol. Its IUPAC name is N-[4-[4-[2-(2,3,6-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

• Compound Name: N-[4-[4-[2-(2,3,6-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
• PubChem CID: 70980507
• Molecular Formula: C28H25F3N4O3S
• Molecular Weight: 554.59 g/mol
• Exact Mass: 554.16
• IUPAC Name: N-[4-[4-[2-(2,3,6-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
• SMILES: O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(CCc2c(F)ccc(F)c2F)CC1
• InChI: InChI=1S/C28H25F3N4O3S/c29-23-10-11-24(30)26(31)22(23)12-14-34-15-17-35(18-16-34)28(36)20-6-8-21(9-7-20)33-39(37,38)25-5-1-3-19-4-2-13-32-27(19)25/h1-11,13,33H,12,14-18H2
• InChIKey: LEFQLVVAZVHPEU-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.59
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-(2,3,6-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?

The IUPAC name of N-[4-[4-[2-(2,3,6-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 70980507) is N-[4-[4-[2-(2,3,6-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

What is the SMILES notation for N-[4-[4-[2-(2,3,6-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?

The canonical SMILES for N-[4-[4-[2-(2,3,6-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(CCc2c(F)ccc(F)c2F)CC1.

What is the InChIKey of N-[4-[4-[2-(2,3,6-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?

The InChIKey is LEFQLVVAZVHPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N4O3S/c29-23-10-11-24(30)26(31)22(23)12-14-34-15-17-35(18-16-34)28(36)20-6-8-21(9-7-20)33-39(37,38)25-5-1-3-19-4-2-13-32-27(19)25/h1-11,13,33H,12,14-18H2.

What are the key properties of N-[4-[4-[2-(2,3,6-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?

N-[4-[4-[2-(2,3,6-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 554.59 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[2-(2,3,6-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 70980507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).