(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(3R)-5-oxohexan-3-yl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate

C26H29F4NO6S — CID 160818493

About (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(3R)-5-oxohexan-3-yl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate

(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(3R)-5-oxohexan-3-yl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (PubChem CID 160818493) has the molecular formula C26H29F4NO6S and a molecular weight of 559.58 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(3R)-5-oxohexan-3-yl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate.

Molecular Properties

• Compound Name: (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(3R)-5-oxohexan-3-yl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
• PubChem CID: 160818493
• Molecular Formula: C26H29F4NO6S
• Molecular Weight: 559.58 g/mol
• Exact Mass: 559.17
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(3R)-5-oxohexan-3-yl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
• SMILES: CC[C@H](CC(C)=O)[C@H]1CN(S(=O)(=O)c2ccc(F)cc2)c2cc(CC(=O)OC(C)(C)C(F)(F)F)ccc2O1
• InChI: InChI=1S/C26H29F4NO6S/c1-5-18(12-16(2)32)23-15-31(38(34,35)20-9-7-19(27)8-10-20)21-13-17(6-11-22(21)36-23)14-24(33)37-25(3,4)26(28,29)30/h6-11,13,18,23H,5,12,14-15H2,1-4H3/t18-,23-/m1/s1
• InChIKey: SFFLZAIGFVTJRW-WZONZLPQSA-N
• XLogP: 5.21
• TPSA: 89.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.58
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(3R)-5-oxohexan-3-yl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(3R)-5-oxohexan-3-yl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (CID 160818493) is (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(3R)-5-oxohexan-3-yl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate.

What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(3R)-5-oxohexan-3-yl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(3R)-5-oxohexan-3-yl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is CC[C@H](CC(C)=O)[C@H]1CN(S(=O)(=O)c2ccc(F)cc2)c2cc(CC(=O)OC(C)(C)C(F)(F)F)ccc2O1.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(3R)-5-oxohexan-3-yl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

The InChIKey is SFFLZAIGFVTJRW-WZONZLPQSA-N. The full InChI is InChI=1S/C26H29F4NO6S/c1-5-18(12-16(2)32)23-15-31(38(34,35)20-9-7-19(27)8-10-20)21-13-17(6-11-22(21)36-23)14-24(33)37-25(3,4)26(28,29)30/h6-11,13,18,23H,5,12,14-15H2,1-4H3/t18-,23-/m1/s1.

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(3R)-5-oxohexan-3-yl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(3R)-5-oxohexan-3-yl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate has a molecular weight of 559.58 g/mol, XLogP of 5.21, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(3R)-5-oxohexan-3-yl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is sourced from PubChem (CID 160818493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).