N-[2-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]methanesulfonamide

C26H23F7N2O5S — CID 24767850

About N-[2-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]methanesulfonamide

N-[2-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]methanesulfonamide (PubChem CID 24767850) has the molecular formula C26H23F7N2O5S and a molecular weight of 608.53 g/mol. Its IUPAC name is N-[2-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]methanesulfonamide
• PubChem CID: 24767850
• Molecular Formula: C26H23F7N2O5S
• Molecular Weight: 608.53 g/mol
• Exact Mass: 608.12
• IUPAC Name: N-[2-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]methanesulfonamide
• SMILES: CS(=O)(=O)NCCN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OCC1c1cccc(OC(F)(F)C(F)F)c1
• InChI: InChI=1S/C26H23F7N2O5S/c1-41(36,37)34-11-12-35-21-10-4-9-20(16-5-2-8-19(13-16)40-26(31,32)33)23(21)38-15-22(35)17-6-3-7-18(14-17)39-25(29,30)24(27)28/h2-10,13-14,22,24,34H,11-12,15H2,1H3
• InChIKey: WXNZYGQJBZHUEQ-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.53
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]methanesulfonamide?

The IUPAC name of N-[2-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]methanesulfonamide (CID 24767850) is N-[2-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]methanesulfonamide.

What is the SMILES notation for N-[2-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]methanesulfonamide?

The canonical SMILES for N-[2-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]methanesulfonamide is CS(=O)(=O)NCCN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OCC1c1cccc(OC(F)(F)C(F)F)c1.

What is the InChIKey of N-[2-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]methanesulfonamide?

The InChIKey is WXNZYGQJBZHUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F7N2O5S/c1-41(36,37)34-11-12-35-21-10-4-9-20(16-5-2-8-19(13-16)40-26(31,32)33)23(21)38-15-22(35)17-6-3-7-18(14-17)39-25(29,30)24(27)28/h2-10,13-14,22,24,34H,11-12,15H2,1H3.

What are the key properties of N-[2-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]methanesulfonamide?

N-[2-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]methanesulfonamide has a molecular weight of 608.53 g/mol, XLogP of 5.98, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]methanesulfonamide is sourced from PubChem (CID 24767850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).