1-[3-[[(2S)-6-[3-(difluoromethoxy)-5-fluorophenyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]azetidin-1-yl]ethanone

C28H27F3N2O5S — CID 158421963

About 1-[3-[[(2S)-6-[3-(difluoromethoxy)-5-fluorophenyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]azetidin-1-yl]ethanone

1-[3-[[(2S)-6-[3-(difluoromethoxy)-5-fluorophenyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]azetidin-1-yl]ethanone (PubChem CID 158421963) has the molecular formula C28H27F3N2O5S and a molecular weight of 560.59 g/mol. Its IUPAC name is 1-[3-[[(2S)-6-[3-(difluoromethoxy)-5-fluorophenyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]azetidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[[(2S)-6-[3-(difluoromethoxy)-5-fluorophenyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]azetidin-1-yl]ethanone
• PubChem CID: 158421963
• Molecular Formula: C28H27F3N2O5S
• Molecular Weight: 560.59 g/mol
• Exact Mass: 560.16
• IUPAC Name: 1-[3-[[(2S)-6-[3-(difluoromethoxy)-5-fluorophenyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]azetidin-1-yl]ethanone
• SMILES: CC(=O)N1CC(C[C@H]2CN(S(=O)(=O)c3cccc(C)c3)c3cc(-c4cc(F)cc(OC(F)F)c4)ccc3O2)C1
• InChI: InChI=1S/C28H27F3N2O5S/c1-17-4-3-5-25(8-17)39(35,36)33-16-24(9-19-14-32(15-19)18(2)34)37-27-7-6-20(12-26(27)33)21-10-22(29)13-23(11-21)38-28(30)31/h3-8,10-13,19,24,28H,9,14-16H2,1-2H3/t24-/m0/s1
• InChIKey: HAPBBOYVIRIILE-DEOSSOPVSA-N
• XLogP: 5.23
• TPSA: 76.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.59
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(2S)-6-[3-(difluoromethoxy)-5-fluorophenyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]azetidin-1-yl]ethanone?

The IUPAC name of 1-[3-[[(2S)-6-[3-(difluoromethoxy)-5-fluorophenyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]azetidin-1-yl]ethanone (CID 158421963) is 1-[3-[[(2S)-6-[3-(difluoromethoxy)-5-fluorophenyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]azetidin-1-yl]ethanone.

What is the SMILES notation for 1-[3-[[(2S)-6-[3-(difluoromethoxy)-5-fluorophenyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]azetidin-1-yl]ethanone?

The canonical SMILES for 1-[3-[[(2S)-6-[3-(difluoromethoxy)-5-fluorophenyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]azetidin-1-yl]ethanone is CC(=O)N1CC(C[C@H]2CN(S(=O)(=O)c3cccc(C)c3)c3cc(-c4cc(F)cc(OC(F)F)c4)ccc3O2)C1.

What is the InChIKey of 1-[3-[[(2S)-6-[3-(difluoromethoxy)-5-fluorophenyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]azetidin-1-yl]ethanone?

The InChIKey is HAPBBOYVIRIILE-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H27F3N2O5S/c1-17-4-3-5-25(8-17)39(35,36)33-16-24(9-19-14-32(15-19)18(2)34)37-27-7-6-20(12-26(27)33)21-10-22(29)13-23(11-21)38-28(30)31/h3-8,10-13,19,24,28H,9,14-16H2,1-2H3/t24-/m0/s1.

What are the key properties of 1-[3-[[(2S)-6-[3-(difluoromethoxy)-5-fluorophenyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]azetidin-1-yl]ethanone?

1-[3-[[(2S)-6-[3-(difluoromethoxy)-5-fluorophenyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]azetidin-1-yl]ethanone has a molecular weight of 560.59 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[(2S)-6-[3-(difluoromethoxy)-5-fluorophenyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]azetidin-1-yl]ethanone is sourced from PubChem (CID 158421963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).