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

C28H27F4NO7S2 — CID 158906434

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

(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-2-[2-(benzenesulfonyl)ethyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (PubChem CID 158906434) has the molecular formula C28H27F4NO7S2 and a molecular weight of 629.65 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-2-[2-(benzenesulfonyl)ethyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate.

Molecular Properties

• Compound Name: (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-2-[2-(benzenesulfonyl)ethyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
• PubChem CID: 158906434
• Molecular Formula: C28H27F4NO7S2
• Molecular Weight: 629.65 g/mol
• Exact Mass: 629.12
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-2-[2-(benzenesulfonyl)ethyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
• SMILES: CC(C)(OC(=O)Cc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)C[C@H](CCS(=O)(=O)c1ccccc1)O2)C(F)(F)F
• InChI: InChI=1S/C28H27F4NO7S2/c1-27(2,28(30,31)32)40-26(34)17-19-8-13-25-24(16-19)33(42(37,38)23-11-9-20(29)10-12-23)18-21(39-25)14-15-41(35,36)22-6-4-3-5-7-22/h3-13,16,21H,14-15,17-18H2,1-2H3/t21-/m0/s1
• InChIKey: JGCHALHSQCLIFH-NRFANRHFSA-N
• XLogP: 5.07
• TPSA: 107.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.65
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-2-[2-(benzenesulfonyl)ethyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (CID 158906434) is (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-2-[2-(benzenesulfonyl)ethyl]-4-(4-fluorophenyl)sulfonyl-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)-2-[2-(benzenesulfonyl)ethyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-2-[2-(benzenesulfonyl)ethyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is CC(C)(OC(=O)Cc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)C[C@H](CCS(=O)(=O)c1ccccc1)O2)C(F)(F)F.

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

The InChIKey is JGCHALHSQCLIFH-NRFANRHFSA-N. The full InChI is InChI=1S/C28H27F4NO7S2/c1-27(2,28(30,31)32)40-26(34)17-19-8-13-25-24(16-19)33(42(37,38)23-11-9-20(29)10-12-23)18-21(39-25)14-15-41(35,36)22-6-4-3-5-7-22/h3-13,16,21H,14-15,17-18H2,1-2H3/t21-/m0/s1.

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

(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-2-[2-(benzenesulfonyl)ethyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate has a molecular weight of 629.65 g/mol, XLogP of 5.07, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-2-[2-(benzenesulfonyl)ethyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is sourced from PubChem (CID 158906434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).