N-[2-chloro-5-[3-(4,4-difluoropiperidin-1-yl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide

C24H19ClF3N5O2S — CID 44610163

About N-[2-chloro-5-[3-(4,4-difluoropiperidin-1-yl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide

N-[2-chloro-5-[3-(4,4-difluoropiperidin-1-yl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide (PubChem CID 44610163) has the molecular formula C24H19ClF3N5O2S and a molecular weight of 533.96 g/mol. Its IUPAC name is N-[2-chloro-5-[3-(4,4-difluoropiperidin-1-yl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-chloro-5-[3-(4,4-difluoropiperidin-1-yl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
• PubChem CID: 44610163
• Molecular Formula: C24H19ClF3N5O2S
• Molecular Weight: 533.96 g/mol
• Exact Mass: 533.09
• IUPAC Name: N-[2-chloro-5-[3-(4,4-difluoropiperidin-1-yl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
• SMILES: O=S(=O)(Nc1cc(-c2ccc3ncc(N4CCC(F)(F)CC4)nc3c2)cnc1Cl)c1ccc(F)cc1
• InChI: InChI=1S/C24H19ClF3N5O2S/c25-23-21(32-36(34,35)18-4-2-17(26)3-5-18)12-16(13-30-23)15-1-6-19-20(11-15)31-22(14-29-19)33-9-7-24(27,28)8-10-33/h1-6,11-14,32H,7-10H2
• InChIKey: ZVLSVNCJSAVVGW-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 88.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.96
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[3-(4,4-difluoropiperidin-1-yl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?

The IUPAC name of N-[2-chloro-5-[3-(4,4-difluoropiperidin-1-yl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide (CID 44610163) is N-[2-chloro-5-[3-(4,4-difluoropiperidin-1-yl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide.

What is the SMILES notation for N-[2-chloro-5-[3-(4,4-difluoropiperidin-1-yl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?

The canonical SMILES for N-[2-chloro-5-[3-(4,4-difluoropiperidin-1-yl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide is O=S(=O)(Nc1cc(-c2ccc3ncc(N4CCC(F)(F)CC4)nc3c2)cnc1Cl)c1ccc(F)cc1.

What is the InChIKey of N-[2-chloro-5-[3-(4,4-difluoropiperidin-1-yl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?

The InChIKey is ZVLSVNCJSAVVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3N5O2S/c25-23-21(32-36(34,35)18-4-2-17(26)3-5-18)12-16(13-30-23)15-1-6-19-20(11-15)31-22(14-29-19)33-9-7-24(27,28)8-10-33/h1-6,11-14,32H,7-10H2.

What are the key properties of N-[2-chloro-5-[3-(4,4-difluoropiperidin-1-yl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?

N-[2-chloro-5-[3-(4,4-difluoropiperidin-1-yl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide has a molecular weight of 533.96 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-5-[3-(4,4-difluoropiperidin-1-yl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 44610163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).