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

C24H22ClFN6O2S — CID 153197807

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

N-[2-chloro-5-[3-(4-methylpiperazin-1-yl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide (PubChem CID 153197807) has the molecular formula C24H22ClFN6O2S and a molecular weight of 513.00 g/mol. Its IUPAC name is N-[2-chloro-5-[3-(4-methylpiperazin-1-yl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-chloro-5-[3-(4-methylpiperazin-1-yl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
• PubChem CID: 153197807
• Molecular Formula: C24H22ClFN6O2S
• Molecular Weight: 513.00 g/mol
• Exact Mass: 512.12
• IUPAC Name: N-[2-chloro-5-[3-(4-methylpiperazin-1-yl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
• SMILES: CN1CCN(c2cnc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccc(F)cc5)c4)cc3n2)CC1
• InChI: InChI=1S/C24H22ClFN6O2S/c1-31-8-10-32(11-9-31)23-15-27-20-7-2-16(12-21(20)29-23)17-13-22(24(25)28-14-17)30-35(33,34)19-5-3-18(26)4-6-19/h2-7,12-15,30H,8-11H2,1H3
• InChIKey: JZHZVMQJGRKEMI-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 91.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.00
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-methylpiperazin-1-yl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?

The IUPAC name of N-[2-chloro-5-[3-(4-methylpiperazin-1-yl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide (CID 153197807) is N-[2-chloro-5-[3-(4-methylpiperazin-1-yl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide.

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

The canonical SMILES for N-[2-chloro-5-[3-(4-methylpiperazin-1-yl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide is CN1CCN(c2cnc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccc(F)cc5)c4)cc3n2)CC1.

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

The InChIKey is JZHZVMQJGRKEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN6O2S/c1-31-8-10-32(11-9-31)23-15-27-20-7-2-16(12-21(20)29-23)17-13-22(24(25)28-14-17)30-35(33,34)19-5-3-18(26)4-6-19/h2-7,12-15,30H,8-11H2,1H3.

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

N-[2-chloro-5-[3-(4-methylpiperazin-1-yl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide has a molecular weight of 513.00 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-5-[3-(4-methylpiperazin-1-yl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 153197807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).