2-chloro-N-[3-[1-(6-chloro-3-pyridinyl)-2,2,2-trifluoroethoxy]quinoxalin-2-yl]benzenesulfonamide

C21H13Cl2F3N4O3S — CID 87386004

About 2-chloro-N-[3-[1-(6-chloro-3-pyridinyl)-2,2,2-trifluoroethoxy]quinoxalin-2-yl]benzenesulfonamide

2-chloro-N-[3-[1-(6-chloro-3-pyridinyl)-2,2,2-trifluoroethoxy]quinoxalin-2-yl]benzenesulfonamide (PubChem CID 87386004) has the molecular formula C21H13Cl2F3N4O3S and a molecular weight of 529.33 g/mol. Its IUPAC name is 2-chloro-N-[3-[1-(6-chloro-3-pyridinyl)-2,2,2-trifluoroethoxy]quinoxalin-2-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2-chloro-N-[3-[1-(6-chloro-3-pyridinyl)-2,2,2-trifluoroethoxy]quinoxalin-2-yl]benzenesulfonamide
• PubChem CID: 87386004
• Molecular Formula: C21H13Cl2F3N4O3S
• Molecular Weight: 529.33 g/mol
• Exact Mass: 528.00
• IUPAC Name: 2-chloro-N-[3-[1-(6-chloro-3-pyridinyl)-2,2,2-trifluoroethoxy]quinoxalin-2-yl]benzenesulfonamide
• SMILES: O=S(=O)(Nc1nc2ccccc2nc1OC(c1ccc(Cl)nc1)C(F)(F)F)c1ccccc1Cl
• InChI: InChI=1S/C21H13Cl2F3N4O3S/c22-13-5-1-4-8-16(13)34(31,32)30-19-20(29-15-7-3-2-6-14(15)28-19)33-18(21(24,25)26)12-9-10-17(23)27-11-12/h1-11,18H,(H,28,30)
• InChIKey: KWXSCQOTODSWOF-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 94.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.33
LogP ≤ 5	5.81
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 2-chloro-N-[3-[1-(6-chloro-3-pyridinyl)-2,2,2-trifluoroethoxy]quinoxalin-2-yl]benzenesulfonamide?

The IUPAC name of 2-chloro-N-[3-[1-(6-chloro-3-pyridinyl)-2,2,2-trifluoroethoxy]quinoxalin-2-yl]benzenesulfonamide (CID 87386004) is 2-chloro-N-[3-[1-(6-chloro-3-pyridinyl)-2,2,2-trifluoroethoxy]quinoxalin-2-yl]benzenesulfonamide.

What is the SMILES notation for 2-chloro-N-[3-[1-(6-chloro-3-pyridinyl)-2,2,2-trifluoroethoxy]quinoxalin-2-yl]benzenesulfonamide?

The canonical SMILES for 2-chloro-N-[3-[1-(6-chloro-3-pyridinyl)-2,2,2-trifluoroethoxy]quinoxalin-2-yl]benzenesulfonamide is O=S(=O)(Nc1nc2ccccc2nc1OC(c1ccc(Cl)nc1)C(F)(F)F)c1ccccc1Cl.

What is the InChIKey of 2-chloro-N-[3-[1-(6-chloro-3-pyridinyl)-2,2,2-trifluoroethoxy]quinoxalin-2-yl]benzenesulfonamide?

The InChIKey is KWXSCQOTODSWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2F3N4O3S/c22-13-5-1-4-8-16(13)34(31,32)30-19-20(29-15-7-3-2-6-14(15)28-19)33-18(21(24,25)26)12-9-10-17(23)27-11-12/h1-11,18H,(H,28,30).

What are the key properties of 2-chloro-N-[3-[1-(6-chloro-3-pyridinyl)-2,2,2-trifluoroethoxy]quinoxalin-2-yl]benzenesulfonamide?

2-chloro-N-[3-[1-(6-chloro-3-pyridinyl)-2,2,2-trifluoroethoxy]quinoxalin-2-yl]benzenesulfonamide has a molecular weight of 529.33 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[3-[1-(6-chloro-3-pyridinyl)-2,2,2-trifluoroethoxy]quinoxalin-2-yl]benzenesulfonamide is sourced from PubChem (CID 87386004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).