N-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-2-(trifluoromethyl)pyridine-4-sulfonamide

C26H24F3N3O5S — CID 166635854

About N-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-2-(trifluoromethyl)pyridine-4-sulfonamide

N-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-2-(trifluoromethyl)pyridine-4-sulfonamide (PubChem CID 166635854) has the molecular formula C26H24F3N3O5S and a molecular weight of 547.56 g/mol. Its IUPAC name is N-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-2-(trifluoromethyl)pyridine-4-sulfonamide.

Molecular Properties

• Compound Name: N-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-2-(trifluoromethyl)pyridine-4-sulfonamide
• PubChem CID: 166635854
• Molecular Formula: C26H24F3N3O5S
• Molecular Weight: 547.56 g/mol
• Exact Mass: 547.14
• IUPAC Name: N-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-2-(trifluoromethyl)pyridine-4-sulfonamide
• SMILES: Cc1ccc(NS(=O)(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2
• InChI: InChI=1S/C26H24F3N3O5S/c1-16-2-4-18(32-38(34,35)19-6-9-30-23(14-19)26(27,28)29)13-20(16)17-3-5-21-22(12-17)37-25(15-24(33)31-21)7-10-36-11-8-25/h2-6,9,12-14,32H,7-8,10-11,15H2,1H3,(H,31,33)
• InChIKey: XTBLHVSPOCPTRI-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 106.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.56
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-2-(trifluoromethyl)pyridine-4-sulfonamide?

The IUPAC name of N-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-2-(trifluoromethyl)pyridine-4-sulfonamide (CID 166635854) is N-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-2-(trifluoromethyl)pyridine-4-sulfonamide.

What is the SMILES notation for N-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-2-(trifluoromethyl)pyridine-4-sulfonamide?

The canonical SMILES for N-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-2-(trifluoromethyl)pyridine-4-sulfonamide is Cc1ccc(NS(=O)(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2.

What is the InChIKey of N-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-2-(trifluoromethyl)pyridine-4-sulfonamide?

The InChIKey is XTBLHVSPOCPTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O5S/c1-16-2-4-18(32-38(34,35)19-6-9-30-23(14-19)26(27,28)29)13-20(16)17-3-5-21-22(12-17)37-25(15-24(33)31-21)7-10-36-11-8-25/h2-6,9,12-14,32H,7-8,10-11,15H2,1H3,(H,31,33).

What are the key properties of N-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-2-(trifluoromethyl)pyridine-4-sulfonamide?

N-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-2-(trifluoromethyl)pyridine-4-sulfonamide has a molecular weight of 547.56 g/mol, XLogP of 5.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-2-(trifluoromethyl)pyridine-4-sulfonamide is sourced from PubChem (CID 166635854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).