3-methyl-7-[4-[[2-(trifluoromethoxy)phenyl]methyl]phenyl]sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol

C25H24F3NO4S — CID 11202672

About 3-methyl-7-[4-[[2-(trifluoromethoxy)phenyl]methyl]phenyl]sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol

3-methyl-7-[4-[[2-(trifluoromethoxy)phenyl]methyl]phenyl]sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol (PubChem CID 11202672) has the molecular formula C25H24F3NO4S and a molecular weight of 491.53 g/mol. Its IUPAC name is 3-methyl-7-[4-[[2-(trifluoromethoxy)phenyl]methyl]phenyl]sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol.

Molecular Properties

• Compound Name: 3-methyl-7-[4-[[2-(trifluoromethoxy)phenyl]methyl]phenyl]sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol
• PubChem CID: 11202672
• Molecular Formula: C25H24F3NO4S
• Molecular Weight: 491.53 g/mol
• Exact Mass: 491.14
• IUPAC Name: 3-methyl-7-[4-[[2-(trifluoromethoxy)phenyl]methyl]phenyl]sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol
• SMILES: CN1CCc2cc(O)c(S(=O)(=O)c3ccc(Cc4ccccc4OC(F)(F)F)cc3)cc2CC1
• InChI: InChI=1S/C25H24F3NO4S/c1-29-12-10-18-15-22(30)24(16-19(18)11-13-29)34(31,32)21-8-6-17(7-9-21)14-20-4-2-3-5-23(20)33-25(26,27)28/h2-9,15-16,30H,10-14H2,1H3
• InChIKey: NNDZXGBSPGTDNH-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.53
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-[4-[[2-(trifluoromethoxy)phenyl]methyl]phenyl]sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol?

The IUPAC name of 3-methyl-7-[4-[[2-(trifluoromethoxy)phenyl]methyl]phenyl]sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol (CID 11202672) is 3-methyl-7-[4-[[2-(trifluoromethoxy)phenyl]methyl]phenyl]sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol.

What is the SMILES notation for 3-methyl-7-[4-[[2-(trifluoromethoxy)phenyl]methyl]phenyl]sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol?

The canonical SMILES for 3-methyl-7-[4-[[2-(trifluoromethoxy)phenyl]methyl]phenyl]sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol is CN1CCc2cc(O)c(S(=O)(=O)c3ccc(Cc4ccccc4OC(F)(F)F)cc3)cc2CC1.

What is the InChIKey of 3-methyl-7-[4-[[2-(trifluoromethoxy)phenyl]methyl]phenyl]sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol?

The InChIKey is NNDZXGBSPGTDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3NO4S/c1-29-12-10-18-15-22(30)24(16-19(18)11-13-29)34(31,32)21-8-6-17(7-9-21)14-20-4-2-3-5-23(20)33-25(26,27)28/h2-9,15-16,30H,10-14H2,1H3.

What are the key properties of 3-methyl-7-[4-[[2-(trifluoromethoxy)phenyl]methyl]phenyl]sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol?

3-methyl-7-[4-[[2-(trifluoromethoxy)phenyl]methyl]phenyl]sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol has a molecular weight of 491.53 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-7-[4-[[2-(trifluoromethoxy)phenyl]methyl]phenyl]sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol is sourced from PubChem (CID 11202672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).